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

• ChemBase ID: 205055
• Molecular Formular: C29H27NO6
• Molecular Mass: 485.52778
• Monoisotopic Mass: 485.18383759
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OC(=O)[C@H]1CC[C@H](CNC(=O)OCc2ccccc2)CC1
• Canonical SMILES: O=C(OCc1ccccc1)NC[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C29H27NO6/c31-27(35-22-14-15-24-23-8-4-5-9-25(23)28(32)36-26(24)16-22)21-12-10-19(11-13-21)17-30-29(33)34-18-20-6-2-1-3-7-20/h1-9,14-16,19,21H,10-13,17-18H2,(H,30,33)/t19-,21-
• InChIKey: MFFYGKRAHKYJFV-XUTJKUGGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260965
• PubChem CID: 3619783

CALCULATED PROPERTIES

• Acid pKa: 15.071572
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.630114
• LogD (pH = 7.4): 5.630114
• Log P: 5.630114
• Molar Refractivity: 133.0115 cm^3
• Polarizability: 53.026024 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds