(3aR,5S,8aR,9aR)-3-{[benzyl(methyl)amino]methyl}-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 203821
• Molecular Formular: C23H31NO2
• Molecular Mass: 353.49774
• Monoisotopic Mass: 353.23547924
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN(Cc1ccccc1)C
• Canonical SMILES: CN(CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C)Cc1ccccc1
• InChI: InChI=1S/C23H31NO2/c1-16-8-7-11-23(2)13-21-18(12-20(16)23)19(22(25)26-21)15-24(3)14-17-9-5-4-6-10-17/h4-6,9-10,12,16,18-19,21H,7-8,11,13-15H2,1-3H3/t16-,18+,19?,21+,23+/m0/s1
• InChIKey: OFXZQIJQJISEJF-NZOGGUBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-3-{[benzyl(methyl)amino]methyl}-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,5S,8aR,9aR)-3-{[benzyl(methyl)amino]methyl}-5,8a-dimethyl-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164259731
• PubChem CID: 16400951

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0129311
• LogD (pH = 7.4): 2.4887216
• Log P: 4.3108354
• Molar Refractivity: 105.5806 cm^3
• Polarizability: 41.51574 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds