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

• ChemBase ID: 202871
• Molecular Formular: C24H33NO5
• Molecular Mass: 415.52252
• Monoisotopic Mass: 415.23587316
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1C3(OC3)CCC[C@@]1(C2)C)CN(CC(c1ccc(cc1)O)O)C
• Canonical SMILES: CN(CC(c1ccc(cc1)O)O)CC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C24H33NO5/c1-23-8-3-9-24(14-29-24)21(23)10-17-18(22(28)30-20(17)11-23)12-25(2)13-19(27)15-4-6-16(26)7-5-15/h4-7,17-21,26-27H,3,8-14H2,1-2H3/t17-,18?,19?,20-,21-,23-,24?/m1/s1
• InChIKey: SIRZFYZVVVSIKU-UXCRLFBBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258781
• PubChem CID: 16400407

CALCULATED PROPERTIES

• Acid pKa: 9.566136
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5357405
• LogD (pH = 7.4): 1.118064
• Log P: 2.2263515
• Molar Refractivity: 112.3897 cm^3
• Polarizability: 44.77526 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds