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

• ChemBase ID: 203588
• Molecular Formular: C27H31NO7
• Molecular Mass: 481.53754
• Monoisotopic Mass: 481.21005234
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)C1CC[C@@H](CNC(=O)OC(C)(C)C)CC1)cc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(=O)C1CC[C@H](CC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H31NO7/c1-27(2,3)35-26(31)28-15-16-5-7-17(8-6-16)24(29)33-19-10-12-21-20-11-9-18(32-4)13-22(20)25(30)34-23(21)14-19/h9-14,16-17H,5-8,15H2,1-4H3,(H,28,31)/t16-,17?
• InChIKey: CGVGFUBMQWQPNR-XPIKVJKASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259498
• PubChem CID: 4366016

CALCULATED PROPERTIES

• Acid pKa: 15.116693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.801929
• LogD (pH = 7.4): 4.801929
• Log P: 4.801929
• Molar Refractivity: 128.6677 cm^3
• Polarizability: 51.486046 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds