(3S,3aR,9aS,9bS)-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one

C15H20O2 — CID 11117923

IUPAC(3S,3aR,9aS,9bS)-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
SMILESCC1=CCC2=C(C)CC[C@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12
InChIInChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5,10,12-14H,4,6-7H2,1-3H3/t10-,12+,13-,14-/m0/s1
InChIKeyWBHVRMWEPJHOHP-GHYVTOPFSA-N
MW232.32 g/mol
LogP3.24
Rot. Bonds

About (3S,3aR,9aS,9bS)-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one

(3S,3aR,9aS,9bS)-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one (PubChem CID 11117923) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (3S,3aR,9aS,9bS)-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3S,3aR,9aS,9bS)-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
PubChem CID11117923
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(3S,3aR,9aS,9bS)-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
SMILESCC1=CCC2=C(C)CC[C@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12
InChIInChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5,10,12-14H,4,6-7H2,1-3H3/t10-,12+,13-,14-/m0/s1
InChIKeyWBHVRMWEPJHOHP-GHYVTOPFSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,3aR,9aS,9bS)-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one with MolForge

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Cichoralexin
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CID 627631

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,9aS,9bS)-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one?
The IUPAC name of (3S,3aR,9aS,9bS)-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one (CID 11117923) is (3S,3aR,9aS,9bS)-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3S,3aR,9aS,9bS)-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one?
The canonical SMILES for (3S,3aR,9aS,9bS)-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one is CC1=CCC2=C(C)CC[C@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12.
What is the InChIKey of (3S,3aR,9aS,9bS)-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one?
The InChIKey is WBHVRMWEPJHOHP-GHYVTOPFSA-N. The full InChI is InChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5,10,12-14H,4,6-7H2,1-3H3/t10-,12+,13-,14-/m0/s1.
What are the key properties of (3S,3aR,9aS,9bS)-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one?
(3S,3aR,9aS,9bS)-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one has a molecular weight of 232.32 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,9aS,9bS)-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 11117923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).