(3aR,8aR,9aR)-3-[(4-benzylpiperidin-1-yl)methyl]-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 211927
• Molecular Formular: C27H37NO3
• Molecular Mass: 423.58758
• Monoisotopic Mass: 423.27734405
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1CCC(Cc2ccccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC(CC1)Cc1ccccc1)CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C27H37NO3/c1-26-10-5-11-27(18-30-27)24(26)15-21-22(25(29)31-23(21)16-26)17-28-12-8-20(9-13-28)14-19-6-3-2-4-7-19/h2-4,6-7,20-24H,5,8-18H2,1H3/t21-,22?,23-,24?,26-,27?/m1/s1
• InChIKey: FQUGTMQIPAOEGK-SQOGIVKGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-[(4-benzylpiperidin-1-yl)methyl]-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-[(4-benzylpiperidin-1-yl)methyl]-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

Database IDs

• PubChem SID: 164267837
• PubChem CID: 16404158

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.103482
• LogD (pH = 7.4): 2.325825
• Log P: 4.507286
• Molar Refractivity: 121.2203 cm^3
• Polarizability: 48.267254 Å^3
• Polar Surface Area: 42.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds