3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase ID: 206416
• Molecular Formular: C30H33NO8
• Molecular Mass: 535.58492
• Monoisotopic Mass: 535.22061702
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@@H]1CC[C@@H](CNC(=O)OCc2ccccc2)CC1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C30H33NO8/c1-18-23-13-14-25(19(2)27(23)39-29(34)24(18)15-26(32)36-3)38-28(33)22-11-9-20(10-12-22)16-31-30(35)37-17-21-7-5-4-6-8-21/h4-8,13-14,20,22H,9-12,15-17H2,1-3H3,(H,31,35)/t20-,22-
• InChIKey: PYMHKOFNVIPPQV-AQYVVDRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164262326
• PubChem CID: 3474965

CALCULATED PROPERTIES

• Acid pKa: 15.04291
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9667335
• LogD (pH = 7.4): 4.9667335
• Log P: 4.9667335
• Molar Refractivity: 142.3368 cm^3
• Polarizability: 55.558315 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