8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase ID: 204852
• Molecular Formular: C31H31NO7
• Molecular Mass: 529.58034
• Monoisotopic Mass: 529.21005234
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)C1CC[C@H](CNC(=O)OCc2ccccc2)CC1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)C1CC[C@H](CC1)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C31H31NO7/c1-19-27(15-14-25-24-13-12-23(36-2)16-26(24)30(34)39-28(19)25)38-29(33)22-10-8-20(9-11-22)17-32-31(35)37-18-21-6-4-3-5-7-21/h3-7,12-16,20,22H,8-11,17-18H2,1-2H3,(H,32,35)/t20-,22?
• InChIKey: RPHWOTQBPAYVQB-XUZLLXQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl 4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164260762
• PubChem CID: 3729899

CALCULATED PROPERTIES

• LogD (pH = 5.5): 5.985864
• LogD (pH = 7.4): 5.985864
• Log P: 5.985864
• Molar Refractivity: 144.5159 cm^3
• Polarizability: 57.309834 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 15.035678
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds