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

• ChemBase ID: 187541
• Molecular Formular: C33H41NO4
• Molecular Mass: 515.68294
• Monoisotopic Mass: 515.3035588
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1CCC(C(c2ccccc2)(c2ccccc2)O)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C33H41NO4/c1-31-15-8-16-32(22-37-32)29(31)19-26-27(30(35)38-28(26)20-31)21-34-17-13-25(14-18-34)33(36,23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-7,9-12,25-29,36H,8,13-22H2,1H3/t26-,27?,28-,29?,31-,32?/m1/s1
• InChIKey: NAISDVHSXBZVDO-CEEINIEGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243451
• PubChem CID: 16396846

CALCULATED PROPERTIES

• Acid pKa: 13.219104
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5762923
• LogD (pH = 7.4): 3.067761
• Log P: 4.8639507
• Molar Refractivity: 147.362 cm^3
• Polarizability: 58.548843 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds