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

• ChemBase ID: 204297
• Molecular Formular: C30H35NO8
• Molecular Mass: 537.6008
• Monoisotopic Mass: 537.23626709
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OC(=O)[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)CC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc2ccc(cc2oc1=O)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H35NO8/c1-30(2,3)39-29(34)31-17-18-6-8-19(9-7-18)27(32)37-22-12-10-21-14-23(28(33)38-25(21)16-22)20-11-13-24(35-4)26(15-20)36-5/h10-16,18-19H,6-9,17H2,1-5H3,(H,31,34)/t18-,19-
• InChIKey: GSEHSVGRSFPOLR-WGSAOQKQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260207
• PubChem CID: 4371736

CALCULATED PROPERTIES

• Acid pKa: 15.127887
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.1703777
• LogD (pH = 7.4): 5.1703777
• Log P: 5.1703777
• Molar Refractivity: 144.1925 cm^3
• Polarizability: 56.281464 Å^3
• Polar Surface Area: 109.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds