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

• ChemBase ID: 205320
• Molecular Formular: C29H31NO8
• Molecular Mass: 521.55834
• Monoisotopic Mass: 521.20496696
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)[C@@H]1CC[C@@H](CNC(=O)OCc2ccccc2)CC1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H31NO8/c1-18-23-13-12-22(14-25(23)38-28(33)24(18)15-26(31)35-2)37-27(32)21-10-8-19(9-11-21)16-30-29(34)36-17-20-6-4-3-5-7-20/h3-7,12-14,19,21H,8-11,15-17H2,1-2H3,(H,30,34)/t19-,21-
• InChIKey: YUHFJTKZTDQSHT-XUTJKUGGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261230
• PubChem CID: 3766644

CALCULATED PROPERTIES

• Acid pKa: 15.081982
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.453312
• LogD (pH = 7.4): 4.453312
• Log P: 4.453312
• Molar Refractivity: 137.2956 cm^3
• Polarizability: 53.796032 Å^3
• Polar Surface Area: 117.23 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds