(3aR,5S,8aR,9aR)-3-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methyl)-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 193122
• Molecular Formular: C25H35NO4
• Molecular Mass: 413.5497
• Monoisotopic Mass: 413.25660861
• SMILES: C1(=O)C([C@H]2C=C3[C@@](C[C@H]2O1)(CCC[C@@H]3C)C)CNCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNCC2C(=O)O[C@H]3[C@@H]2C=C2[C@@H](C)CCC[C@@]2(C3)C)ccc1OC
• InChI: InChI=1S/C25H35NO4/c1-16-6-5-10-25(2)14-23-18(13-20(16)25)19(24(27)30-23)15-26-11-9-17-7-8-21(28-3)22(12-17)29-4/h7-8,12-13,16,18-19,23,26H,5-6,9-11,14-15H2,1-4H3/t16-,18+,19?,23+,25+/m0/s1
• InChIKey: OGMOAZOYJFBAAJ-OYEGVEMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-3-({[2-(3,4-dimethoxyphenyl)ethyl]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-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methyl)-5,8a-dimethyl-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164249032
• PubChem CID: 16398007

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7082741
• LogD (pH = 7.4): 1.6792394
• Log P: 3.901106
• Molar Refractivity: 117.9673 cm^3
• Polarizability: 46.4567 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds