(3S,3aR,4aS,7S,8aR,9aR)-7-hydroxy-3,8a-dimethyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 305682
• Molecular Formular: C15H22O3
• Molecular Mass: 250.33338
• Monoisotopic Mass: 250.15689456
• SMILES: [C@@H]1(CC(=C)[C@H]2[C@](C1)(C[C@@H]1[C@H](C2)[C@@H](C(=O)O1)C)C)O
• Canonical SMILES: O[C@H]1CC(=C)[C@H]2[C@@](C1)(C)C[C@@H]1[C@H](C2)[C@@H](C(=O)O1)C
• InChI: InChI=1S/C15H22O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h9-13,16H,1,4-7H2,2-3H3/t9-,10-,11+,12-,13+,15+/m0/s1
• InChIKey: FPEGOJNBPHXMRU-GGZSWOCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3aR,4aS,7S,8aR,9aR)-7-hydroxy-3,8a-dimethyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3S,3aR,4aS,7S,8aR,9aR)-7-hydroxy-3,8a-dimethyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one
• Synonyms: 11,13-Dihydroivalin

Database IDs

• CAS Number: 150150-61-1

CALCULATED PROPERTIES

• Acid pKa: 18.845245
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.829602
• LogD (pH = 7.4): 1.8296021
• Log P: 1.8296021
• Molar Refractivity: 68.0635 cm^3
• Polarizability: 27.317253 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder