(3aR,5S,8aR,9aR)-3-{[4-(hydroxydiphenylmethyl)piperidin-1-yl]methyl}-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 195109
• Molecular Formular: C33H41NO3
• Molecular Mass: 499.68354
• Monoisotopic Mass: 499.30864418
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CCC(C(c2ccccc2)(c2ccccc2)O)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C33H41NO3/c1-23-10-9-17-32(2)21-30-27(20-29(23)32)28(31(35)37-30)22-34-18-15-26(16-19-34)33(36,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-8,11-14,20,23,26-28,30,36H,9-10,15-19,21-22H2,1-2H3/t23-,27+,28?,30+,32+/m0/s1
• InChIKey: VIDORUDOYZRQID-AZKOYADJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-3-{[4-(hydroxydiphenylmethyl)piperidin-1-yl]methyl}-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,5S,8aR,9aR)-3-{[4-(hydroxydiphenylmethyl)piperidin-1-yl]methyl}-5,8a-dimethyl-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164251019
• PubChem CID: 16398497

CALCULATED PROPERTIES

• Acid pKa: 13.219106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3656723
• LogD (pH = 7.4): 3.8489172
• Log P: 5.658785
• Molar Refractivity: 148.4963 cm^3
• Polarizability: 58.367447 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds