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

• ChemBase ID: 207555
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: o1c2cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OCc4ccccc4)CC3)ccc2ccc1=O
• Canonical SMILES: O=C(OCc1ccccc1)NC[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C25H25NO6/c27-23-13-11-19-10-12-21(14-22(19)32-23)31-24(28)20-8-6-17(7-9-20)15-26-25(29)30-16-18-4-2-1-3-5-18/h1-5,10-14,17,20H,6-9,15-16H2,(H,26,29)/t17-,20-
• InChIKey: KRBGBZCKRIMCBX-IRJFHVNHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263465
• PubChem CID: 3701200

CALCULATED PROPERTIES

• Acid pKa: 15.08919
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4881463
• LogD (pH = 7.4): 4.4881463
• Log P: 4.4881463
• Molar Refractivity: 117.621 cm^3
• Polarizability: 45.637054 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds