(3R,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one

C15H20O2 — CID 10704750

IUPAC(3R,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@H]2C(=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/h10-14H,1-2,4-7H2,3H3/t10-,11+,12+,13+,14+/m1/s1
InChIKeyUJADCNYXDHHISU-QMVSFRDZSA-N
MW232.32 g/mol
LogP3.10
Rot. Bonds

About (3R,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one

(3R,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one (PubChem CID 10704750) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (3R,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3R,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
PubChem CID10704750
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(3R,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@H]2C(=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/h10-14H,1-2,4-7H2,3H3/t10-,11+,12+,13+,14+/m1/s1
InChIKeyUJADCNYXDHHISU-QMVSFRDZSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
The IUPAC name of (3R,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one (CID 10704750) is (3R,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3R,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
The canonical SMILES for (3R,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one is C=C1CC[C@H]2C(=C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12.
What is the InChIKey of (3R,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
The InChIKey is UJADCNYXDHHISU-QMVSFRDZSA-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/h10-14H,1-2,4-7H2,3H3/t10-,11+,12+,13+,14+/m1/s1.
What are the key properties of (3R,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
(3R,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one has a molecular weight of 232.32 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 10704750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).