15226640
  -OEChem-04232402492D

 40 42  0     1  0  0  0  0  0999 V2000
    2.3619    0.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988   -2.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526    1.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3077    2.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0476    2.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.0701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2579   -0.5040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1219   -1.4887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6718   -0.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -1.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344    0.9048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1589   -0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126   -1.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3814    0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579    1.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595    0.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    1.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3112    1.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2657    2.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1467    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449   -1.0045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -0.3183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601   -1.1404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700   -1.9007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174   -2.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2968   -0.6746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7789   -0.0701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284   -2.2389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7269   -1.7090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.0104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889    2.2452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215    1.2867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550    0.5443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975    0.0778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251   -2.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    2.1414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8061    0.1890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6647    0.3664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4874    1.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  1 32  1  0  0  0  0
  8  2  1  1  0  0  0
  2 36  1  0  0  0  0
 11  3  1  6  0  0  0
  3 37  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  1  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15226640

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
563

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAYIAAAAAAAAABAAAAACAAAAAGgAACAAADUSAgAACCAAABgCIAiDSCAAACAAgIAAACAEAAEgJBAIAIAACUAAFwAAJsQPA4PwOgAAAAAAAAAAAAAAAAAAAAYQADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5R,5aR,8S,8aR)-5,5a,8-trihydroxy-1,5,8-trimethyl-6,7,8a,9-tetrahydroazuleno[6,5-b]furan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5R,5aR,8S,8aR)-5,5a,8-trihydroxy-1,5,8-trimethyl-6,7,8a,9-tetrahydroazuleno[6,5-b]furan-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>R</I>,5<I>a</I><I>R</I>,8<I>S</I>,8<I>a</I><I>R</I>)-5,5<I>a</I>,8-trihydroxy-1,5,8-trimethyl-6,7,8<I>a</I>,9-tetrahydroazuleno[6,5-b]furan-2-one

> <PUBCHEM_IUPAC_NAME>
(5R,5aR,8S,8aR)-5,5a,8-trihydroxy-1,5,8-trimethyl-6,7,8a,9-tetrahydroazuleno[6,5-b]furan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5R,5aR,8S,8aR)-1,5,8-trimethyl-5,5a,8-tris(oxidanyl)-6,7,8a,9-tetrahydroazuleno[6,5-b]furan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5R,5aR,8S,8aR)-5,5a,8-trihydroxy-1,5,8-trimethyl-6,7,8a,9-tetrahydroazuleno[6,5-b]furan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20O5/c1-8-9-6-11-13(2,17)4-5-15(11,19)14(3,18)7-10(9)20-12(8)16/h7,11,17-19H,4-6H2,1-3H3/t11-,13+,14-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HPNXJLIPUVXDNH-FAAHXZRKSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
280.13107373

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20O5

> <PUBCHEM_MOLECULAR_WEIGHT>
280.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2CC3C(CCC3(C(C=C2OC1=O)(C)O)O)(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C[C@@H]3[C@@](CC[C@@]3([C@](C=C2OC1=O)(C)O)O)(C)O

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.13107373

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  1  5
8  2  5
11  3  6
7  21  5

$$$$
