(3aR,4aR,9aS)-4-hydroxy-4a,5-dimethyl-3-methylidene-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 207750
• Molecular Formular: C15H20O3
• Molecular Mass: 248.3175
• Monoisotopic Mass: 248.1412445
• SMILES: [C@@H]12C(=C)C(=O)O[C@H]2CC2=CCCC([C@]2(C1O)C)C
• Canonical SMILES: O=C1O[C@@H]2[C@H](C1=C)C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C15H20O3/c1-8-5-4-6-10-7-11-12(9(2)14(17)18-11)13(16)15(8,10)3/h6,8,11-13,16H,2,4-5,7H2,1,3H3/t8?,11-,12-,13?,15+/m0/s1
• InChIKey: YCGJWERFZRIVQQ-NRVKXGKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aR,9aS)-4-hydroxy-4a,5-dimethyl-3-methylidene-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,4aR,9aS)-4-hydroxy-4a,5-dimethyl-3-methylidene-3aH,4H,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164263660
• PubChem CID: 16401917

CALCULATED PROPERTIES

• Acid pKa: 14.247294
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1107874
• LogD (pH = 7.4): 2.1107872
• Log P: 2.1107874
• Molar Refractivity: 68.6866 cm^3
• Polarizability: 27.073835 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds