(3S,3aS,5R,8R,9aR,9bR)-5,8-dihydroxy-3,6-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

C15H20O4 — CID 163093263

IUPAC(3S,3aS,5R,8R,9aR,9bR)-5,8-dihydroxy-3,6-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C1[C@H]2C(=C(C)[C@H](O)C[C@@H]3[C@H]2OC(=O)[C@H]3C)C[C@H]1O
InChIInChI=1S/C15H20O4/c1-6-9-4-12(17)8(3)13(9)14-10(5-11(6)16)7(2)15(18)19-14/h7,10-14,16-17H,3-5H2,1-2H3/t7-,10-,11+,12+,13-,14+/m0/s1
InChIKeyJPRXRHHDTFIRPL-KUKGVOQWSA-N
MW264.32 g/mol
LogP1.18
Rot. Bonds

About (3S,3aS,5R,8R,9aR,9bR)-5,8-dihydroxy-3,6-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

(3S,3aS,5R,8R,9aR,9bR)-5,8-dihydroxy-3,6-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (PubChem CID 163093263) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3S,3aS,5R,8R,9aR,9bR)-5,8-dihydroxy-3,6-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,5R,8R,9aR,9bR)-5,8-dihydroxy-3,6-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID163093263
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3S,3aS,5R,8R,9aR,9bR)-5,8-dihydroxy-3,6-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C1[C@H]2C(=C(C)[C@H](O)C[C@@H]3[C@H]2OC(=O)[C@H]3C)C[C@H]1O
InChIInChI=1S/C15H20O4/c1-6-9-4-12(17)8(3)13(9)14-10(5-11(6)16)7(2)15(18)19-14/h7,10-14,16-17H,3-5H2,1-2H3/t7-,10-,11+,12+,13-,14+/m0/s1
InChIKeyJPRXRHHDTFIRPL-KUKGVOQWSA-N
XLogP1.18
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,3aS,5R,8R,9aR,9bR)-5,8-dihydroxy-3,6-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one with MolForge

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Related Compounds

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CID 11076242
(9-Hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) acetate
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Absindiol
CID 131751394
Tricholomalide B
CID 11473506
8alpha-Hydroxy-11alpha,13-dihydrozaluzanin C
CID 25103558
(3aS,5aS,8R,8aS,9S,9aS)-8,9-dihydroxy-5,8-dimethyl-1-methylidene-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
CID 56839381
(3S,3aS,6aR,8S,9aR,9bS)-8-hydroxy-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 21629855
(1S,4S,8R,9R)-4-hydroxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-5-en-11-one
CID 71717614
[(3R,3aS,4R,6aR,9aS,9bR)-6a-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate
CID 137651630
(3S,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 12047617

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5R,8R,9aR,9bR)-5,8-dihydroxy-3,6-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3S,3aS,5R,8R,9aR,9bR)-5,8-dihydroxy-3,6-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (CID 163093263) is (3S,3aS,5R,8R,9aR,9bR)-5,8-dihydroxy-3,6-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3S,3aS,5R,8R,9aR,9bR)-5,8-dihydroxy-3,6-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3S,3aS,5R,8R,9aR,9bR)-5,8-dihydroxy-3,6-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is C=C1[C@H]2C(=C(C)[C@H](O)C[C@@H]3[C@H]2OC(=O)[C@H]3C)C[C@H]1O.
What is the InChIKey of (3S,3aS,5R,8R,9aR,9bR)-5,8-dihydroxy-3,6-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The InChIKey is JPRXRHHDTFIRPL-KUKGVOQWSA-N. The full InChI is InChI=1S/C15H20O4/c1-6-9-4-12(17)8(3)13(9)14-10(5-11(6)16)7(2)15(18)19-14/h7,10-14,16-17H,3-5H2,1-2H3/t7-,10-,11+,12+,13-,14+/m0/s1.
What are the key properties of (3S,3aS,5R,8R,9aR,9bR)-5,8-dihydroxy-3,6-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
(3S,3aS,5R,8R,9aR,9bR)-5,8-dihydroxy-3,6-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one has a molecular weight of 264.32 g/mol, XLogP of 1.18, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5R,8R,9aR,9bR)-5,8-dihydroxy-3,6-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 163093263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).