(3S,5aS,9aS)-3-hydroxy-6,6,9a-trimethyl-1H,3H,4H,5H,5aH,6H,7H,8H,9H,9aH-naphtho[1,2-c]furan-1-one

• ChemBase ID: 305559
• Molecular Formular: C15H22O3
• Molecular Mass: 250.33338
• Monoisotopic Mass: 250.15689456
• SMILES: C1CC([C@H]2[C@](C1)(C1=C(CC2)[C@H](OC1=O)O)C)(C)C
• Canonical SMILES: O=C1O[C@@H](C2=C1[C@@]1(C)CCCC([C@@H]1CC2)(C)C)O
• InChI: InChI=1S/C15H22O3/c1-14(2)7-4-8-15(3)10(14)6-5-9-11(15)13(17)18-12(9)16/h10,12,16H,4-8H2,1-3H3/t10-,12-,15-/m0/s1
• InChIKey: QQRBWENXGSIZJM-WBIUFABUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5aS,9aS)-3-hydroxy-6,6,9a-trimethyl-1H,3H,4H,5H,5aH,6H,7H,8H,9H,9aH-naphtho[1,2-c]furan-1-one
• IUPAC Traditional name: (3S,5aS,9aS)-3-hydroxy-6,6,9a-trimethyl-3H,4H,5H,5aH,7H,8H,9H-naphtho[1,2-c]furan-1-one
• Synonyms: 12-Hydroxyisodrimenin; 12-Hydroxydrim-8-en-11,12-olide

Database IDs

• CAS Number: 218780-16-6

CALCULATED PROPERTIES

• Acid pKa: 11.6174345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1232774
• LogD (pH = 7.4): 3.1232514
• Log P: 3.123278
• Molar Refractivity: 68.312 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