3-(3,4-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase ID: 204636
• Molecular Formular: C33H33NO8
• Molecular Mass: 571.61702
• Monoisotopic Mass: 571.22061702
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OC(=O)[C@H]1CC[C@H](CNC(=O)OCc2ccccc2)CC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc2ccc(cc2oc1=O)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C33H33NO8/c1-38-28-15-13-24(17-30(28)39-2)27-16-25-12-14-26(18-29(25)42-32(27)36)41-31(35)23-10-8-21(9-11-23)19-34-33(37)40-20-22-6-4-3-5-7-22/h3-7,12-18,21,23H,8-11,19-20H2,1-2H3,(H,34,37)/t21-,23-
• InChIKey: QRTRSMMPGWUSBS-AFARHQOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164260546
• PubChem CID: 3844792

CALCULATED PROPERTIES

• Acid pKa: 15.084291
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.8408914
• LogD (pH = 7.4): 5.8408914
• Log P: 5.8408914
• Molar Refractivity: 154.9995 cm^3
• Polarizability: 60.33025 Å^3
• Polar Surface Area: 109.39 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds