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

• ChemBase ID: 187203
• Molecular Formular: C24H33NO4
• Molecular Mass: 399.52312
• Monoisotopic Mass: 399.24095854
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(CC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCCC21OC2)Cc1ccccc1
• InChI: InChI=1S/C24H33NO4/c1-23-8-5-9-24(16-28-24)21(23)12-18-19(22(27)29-20(18)13-23)15-25(10-11-26)14-17-6-3-2-4-7-17/h2-4,6-7,18-21,26H,5,8-16H2,1H3/t18-,19?,20-,21?,23-,24?/m1/s1
• InChIKey: VTCCECULTVEOLP-SFEXKNEUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243113
• PubChem CID: 16396763

CALCULATED PROPERTIES

• Acid pKa: 15.592567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37793437
• LogD (pH = 7.4): 1.2127484
• Log P: 2.8258994
• Molar Refractivity: 110.7386 cm^3
• Polarizability: 44.16274 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds