(3aR,4aR,5R,8aR,9aR)-3-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 207517
• Molecular Formular: C25H35NO5
• Molecular Mass: 429.5491
• Monoisotopic Mass: 429.25152323
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1([C@H]([C@]3(OC3)CCC1)C2)C)CNCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNCC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C25H35NO5/c1-24-8-4-9-25(15-30-25)22(24)12-17-18(23(27)31-21(17)13-24)14-26-10-7-16-5-6-19(28-2)20(11-16)29-3/h5-6,11,17-18,21-22,26H,4,7-10,12-15H2,1-3H3/t17-,18?,21-,22-,24-,25+/m1/s1
• InChIKey: UABYFWCFZIPIIH-GYFNSSHZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263427
• PubChem CID: 16401856

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.08374834
• LogD (pH = 7.4): 0.907473
• Log P: 3.106272
• Molar Refractivity: 116.833 cm^3
• Polarizability: 46.670265 Å^3
• Polar Surface Area: 69.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds