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

• ChemBase ID: 202102
• Molecular Formular: C27H35NO4
• Molecular Mass: 437.5711
• Monoisotopic Mass: 437.25660861
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCC(C(=O)c2ccccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC(CC1)C(=O)c1ccccc1)C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C27H35NO4/c1-17-7-6-10-20-15-22-23(25(30)27(17,20)2)21(26(31)32-22)16-28-13-11-19(12-14-28)24(29)18-8-4-3-5-9-18/h3-5,8-10,17,19,21-23,25,30H,6-7,11-16H2,1-2H3/t17?,21?,22-,23-,25?,27-/m1/s1
• InChIKey: ATJMZTVSABUEJR-RIANZCHJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258012
• PubChem CID: 16399993

CALCULATED PROPERTIES

• Acid pKa: 14.304598
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59962875
• LogD (pH = 7.4): 2.3737037
• Log P: 3.2244577
• Molar Refractivity: 124.5837 cm^3
• Polarizability: 48.807617 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds