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

• ChemBase ID: 207160
• Molecular Formular: C15H22O2
• Molecular Mass: 234.33398
• Monoisotopic Mass: 234.16197994
• SMILES: C1(=O)O[C@H]2[C@@H](C1C)C[C@@H]1[C@@](C2)(CCCC1=C)C
• Canonical SMILES: C=C1CCC[C@]2([C@H]1C[C@H]1[C@@H](C2)OC(=O)C1C)C
• InChI: InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10-13H,1,4-8H2,2-3H3/t10?,11-,12+,13-,15-/m1/s1
• InChIKey: YYJRTJYCOMIDIC-CBPAIQIRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263070
• PubChem CID: 474517

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2163205
• LogD (pH = 7.4): 3.2163205
• Log P: 3.2163205
• Molar Refractivity: 66.394 cm^3
• Polarizability: 26.69247 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