(3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 119622
• Molecular Formular: C15H20O2
• Molecular Mass: 232.3181
• Monoisotopic Mass: 232.14632988
• SMILES: C1(=O)C(=C)[C@@H]2[C@H](O1)C[C@@]1([C@@H](C2)C(=C)CCC1)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1=C)C[C@@H]1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15-/m1/s1
• InChIKey: CVUANYCQTOGILD-QVHKTLOISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: isoalantolactone
• Synonyms: (3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylenedecahydronaphtho[2,3-b]furan-2(3H)-one

Database IDs

• PubChem SID: 162107698
• PubChem CID: 73285

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3579752
• LogD (pH = 7.4): 3.3579752
• Log P: 3.3579752
• Molar Refractivity: 66.1974 cm^3
• Polarizability: 26.452253 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds