(3S,3aS,6S,6aR)-3,3a-dihydroxy-6,8,8-trimethyl-3,4,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-5-one

C15H22O4 — CID 156582906

IUPAC(3S,3aS,6S,6aR)-3,3a-dihydroxy-6,8,8-trimethyl-3,4,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-5-one
SMILESC[C@@H]1C(=O)C[C@]2(O)C(=C3CC(C)(C)C[C@@H]31)CO[C@@H]2O
InChIInChI=1S/C15H22O4/c1-8-9-4-14(2,3)5-10(9)11-7-19-13(17)15(11,18)6-12(8)16/h8-9,13,17-18H,4-7H2,1-3H3/t8-,9+,13-,15-/m0/s1
InChIKeyRIDAOAPZEDGSAU-YPSFTXJRSA-N
MW266.34 g/mol
LogP1.41
Rot. Bonds

About (3S,3aS,6S,6aR)-3,3a-dihydroxy-6,8,8-trimethyl-3,4,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-5-one

(3S,3aS,6S,6aR)-3,3a-dihydroxy-6,8,8-trimethyl-3,4,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-5-one (PubChem CID 156582906) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3S,3aS,6S,6aR)-3,3a-dihydroxy-6,8,8-trimethyl-3,4,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-5-one.

Molecular Properties

Compound Name(3S,3aS,6S,6aR)-3,3a-dihydroxy-6,8,8-trimethyl-3,4,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-5-one
PubChem CID156582906
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3S,3aS,6S,6aR)-3,3a-dihydroxy-6,8,8-trimethyl-3,4,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-5-one
SMILESC[C@@H]1C(=O)C[C@]2(O)C(=C3CC(C)(C)C[C@@H]31)CO[C@@H]2O
InChIInChI=1S/C15H22O4/c1-8-9-4-14(2,3)5-10(9)11-7-19-13(17)15(11,18)6-12(8)16/h8-9,13,17-18H,4-7H2,1-3H3/t8-,9+,13-,15-/m0/s1
InChIKeyRIDAOAPZEDGSAU-YPSFTXJRSA-N
XLogP1.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aS,6S,6aR)-3,3a-dihydroxy-6,8,8-trimethyl-3,4,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-5-one with MolForge

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Related Compounds

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(4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-one
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trans-(2S,5S)-2,5-dihydroxy-2,5-dimethylcyclohexane-1,4-dione
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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6S,6aR)-3,3a-dihydroxy-6,8,8-trimethyl-3,4,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-5-one?
The IUPAC name of (3S,3aS,6S,6aR)-3,3a-dihydroxy-6,8,8-trimethyl-3,4,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-5-one (CID 156582906) is (3S,3aS,6S,6aR)-3,3a-dihydroxy-6,8,8-trimethyl-3,4,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-5-one.
What is the SMILES notation for (3S,3aS,6S,6aR)-3,3a-dihydroxy-6,8,8-trimethyl-3,4,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-5-one?
The canonical SMILES for (3S,3aS,6S,6aR)-3,3a-dihydroxy-6,8,8-trimethyl-3,4,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-5-one is C[C@@H]1C(=O)C[C@]2(O)C(=C3CC(C)(C)C[C@@H]31)CO[C@@H]2O.
What is the InChIKey of (3S,3aS,6S,6aR)-3,3a-dihydroxy-6,8,8-trimethyl-3,4,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-5-one?
The InChIKey is RIDAOAPZEDGSAU-YPSFTXJRSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-9-4-14(2,3)5-10(9)11-7-19-13(17)15(11,18)6-12(8)16/h8-9,13,17-18H,4-7H2,1-3H3/t8-,9+,13-,15-/m0/s1.
What are the key properties of (3S,3aS,6S,6aR)-3,3a-dihydroxy-6,8,8-trimethyl-3,4,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-5-one?
(3S,3aS,6S,6aR)-3,3a-dihydroxy-6,8,8-trimethyl-3,4,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-5-one has a molecular weight of 266.34 g/mol, XLogP of 1.41, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6S,6aR)-3,3a-dihydroxy-6,8,8-trimethyl-3,4,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-5-one is sourced from PubChem (CID 156582906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).