(3aR,8aR,9aR)-5,8a-dimethyl-3-methylidene-2H,3H,3aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 188328
• Molecular Formular: C15H18O2
• Molecular Mass: 230.30222
• Monoisotopic Mass: 230.13067982
• SMILES: C12=C[C@@H]3C(=C)C(=O)O[C@@H]3C[C@]1(CCC=C2C)C
• Canonical SMILES: CC1=CCC[C@]2(C1=C[C@H]1[C@@H](C2)OC(=O)C1=C)C
• InChI: InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h5,7,11,13H,2,4,6,8H2,1,3H3/t11-,13-,15-/m1/s1
• InChIKey: VABBBANAQPBXBX-UXIGCNINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-5,8a-dimethyl-3-methylidene-2H,3H,3aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-5,8a-dimethyl-3-methylidene-3aH,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164244238
• PubChem CID: 904198

CALCULATED PROPERTIES

• Acid pKa: 5.9412627
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.761107
• LogD (pH = 7.4): 1.4822909
• Log P: 2.894462
• Molar Refractivity: 68.1199 cm^3
• Polarizability: 26.212646 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