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

• ChemBase ID: 202681
• Molecular Formular: C30H29NO7
• Molecular Mass: 515.55376
• Monoisotopic Mass: 515.19440227
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)C1CC[C@H](CNC(=O)OCc4ccccc4)CC1)cc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(=O)C1CC[C@H](CC1)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C30H29NO7/c1-35-22-11-13-24-25-14-12-23(16-27(25)38-29(33)26(24)15-22)37-28(32)21-9-7-19(8-10-21)17-31-30(34)36-18-20-5-3-2-4-6-20/h2-6,11-16,19,21H,7-10,17-18H2,1H3,(H,31,34)/t19-,21?
• InChIKey: XYCNLYQRSMYPOC-JZEGNIGUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258591
• PubChem CID: 3791798

CALCULATED PROPERTIES

• Acid pKa: 15.074341
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.4724426
• LogD (pH = 7.4): 5.4724426
• Log P: 5.4724426
• Molar Refractivity: 139.4747 cm^3
• Polarizability: 55.544086 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds