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

• ChemBase ID: 211947
• Molecular Formular: C32H39NO4
• Molecular Mass: 501.65636
• Monoisotopic Mass: 501.28790873
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1C(C(c2ccccc2)(c2ccccc2)O)CCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCCC1C(c1ccccc1)(c1ccccc1)O)CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C32H39NO4/c1-30-15-9-16-31(21-36-31)27(30)18-24-25(29(34)37-26(24)19-30)20-33-17-8-14-28(33)32(35,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-13,24-28,35H,8-9,14-21H2,1H3/t24-,25?,26-,27?,28?,30-,31?/m1/s1
• InChIKey: LQHLZZKYYXMPRY-CFMPEAPCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267857
• PubChem CID: 16404165

CALCULATED PROPERTIES

• Acid pKa: 12.880577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3942065
• LogD (pH = 7.4): 2.2414382
• Log P: 4.860753
• Molar Refractivity: 142.3232 cm^3
• Polarizability: 56.70527 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