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

• ChemBase ID: 195996
• Molecular Formular: C32H40N2O4
• Molecular Mass: 516.671
• Monoisotopic Mass: 516.29880777
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@]3(OC3)CCC[C@@]1(C2)C)CN1CCN(C(c2ccccc2)(c2ccccc2)O)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C(c1ccccc1)(c1ccccc1)O)CC1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C32H40N2O4/c1-30-13-8-14-31(22-37-31)28(30)19-25-26(29(35)38-27(25)20-30)21-33-15-17-34(18-16-33)32(36,23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-7,9-12,25-28,36H,8,13-22H2,1H3/t25-,26?,27-,28?,30-,31+/m1/s1
• InChIKey: OTDIQTBCQZWOSR-RZIQIXPNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251906
• PubChem CID: 16398699

CALCULATED PROPERTIES

• Acid pKa: 11.847226
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4854927
• LogD (pH = 7.4): 4.250254
• Log P: 4.957677
• Molar Refractivity: 146.2465 cm^3
• Polarizability: 58.22701 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds