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

• ChemBase ID: 200282
• Molecular Formular: C25H40N2O3
• Molecular Mass: 416.5967
• Monoisotopic Mass: 416.30389315
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCC(N2CCCCC2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC(CC1)N1CCCCC1)C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C25H40N2O3/c1-17-7-6-8-18-15-21-22(23(28)25(17,18)2)20(24(29)30-21)16-26-13-9-19(10-14-26)27-11-4-3-5-12-27/h8,17,19-23,28H,3-7,9-16H2,1-2H3/t17?,20?,21-,22-,23?,25-/m1/s1
• InChIKey: GQWCDWWREXSFDW-KBSPCMAPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256192
• PubChem CID: 16399604

CALCULATED PROPERTIES

• Acid pKa: 14.307319
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.809726
• LogD (pH = 7.4): -0.72926676
• Log P: 2.2742803
• Molar Refractivity: 119.9778 cm^3
• Polarizability: 47.325542 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds