(3aR,8aR,9aR)-3-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-5,8a-dimethyl-2H,3H,3aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 210992
• Molecular Formular: C27H35NO3
• Molecular Mass: 421.5717
• Monoisotopic Mass: 421.26169399
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC=C1C)C)CN1CCC(CC1)(Cc1ccccc1)O
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC(CC1)(O)Cc1ccccc1)C=C1[C@](C2)(C)CCC=C1C
• InChI: InChI=1S/C27H35NO3/c1-19-7-6-10-26(2)17-24-21(15-23(19)26)22(25(29)31-24)18-28-13-11-27(30,12-14-28)16-20-8-4-3-5-9-20/h3-5,7-9,15,21-22,24,30H,6,10-14,16-18H2,1-2H3/t21-,22?,24-,26-/m1/s1
• InChIKey: HDAJZIPHBMYKGQ-VSYJZPKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-5,8a-dimethyl-2H,3H,3aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-5,8a-dimethyl-3H,3aH,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164266902
• PubChem CID: 16403595

CALCULATED PROPERTIES

• Acid pKa: 14.583362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15601014
• LogD (pH = 7.4): 1.6589558
• Log P: 3.4357455
• Molar Refractivity: 124.7995 cm^3
• Polarizability: 48.44522 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds