(3aS,5aS,9bS)-3-[(4-benzylpiperidin-1-yl)methyl]-5a,9-dimethyl-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione

• ChemBase ID: 185752
• Molecular Formular: C27H33NO3
• Molecular Mass: 419.55582
• Monoisotopic Mass: 419.24604392
• SMILES: C12=C(C(=O)C=C[C@@]2(CC[C@@H]2[C@@H]1OC(=O)C2CN1CCC(Cc2ccccc2)CC1)C)C
• Canonical SMILES: O=C1O[C@H]2[C@H](C1CN1CCC(CC1)Cc1ccccc1)CC[C@@]1(C2=C(C)C(=O)C=C1)C
• InChI: InChI=1S/C27H33NO3/c1-18-23(29)9-13-27(2)12-8-21-22(26(30)31-25(21)24(18)27)17-28-14-10-20(11-15-28)16-19-6-4-3-5-7-19/h3-7,9,13,20-22,25H,8,10-12,14-17H2,1-2H3/t21-,22?,25-,27-/m0/s1
• InChIKey: OEOMMWMJRTXXIW-QJIKEPAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,5aS,9bS)-3-[(4-benzylpiperidin-1-yl)methyl]-5a,9-dimethyl-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione
• IUPAC Traditional name: (3aS,5aS,9bS)-3-[(4-benzylpiperidin-1-yl)methyl]-5a,9-dimethyl-3H,3aH,4H,5H,9bH-naphtho[1,2-b]furan-2,8-dione

Database IDs

• PubChem SID: 164241662
• PubChem CID: 16396380

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5700245
• LogD (pH = 7.4): 3.18617
• Log P: 4.74491
• Molar Refractivity: 123.7205 cm^3
• Polarizability: 47.898457 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds