3-(2-methoxy-2-oxoethyl)-4,7-dimethyl-2-oxo-2H-chromen-5-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase ID: 205229
• Molecular Formular: C27H35NO8
• Molecular Mass: 501.5687
• Monoisotopic Mass: 501.23626709
• SMILES: c1(c(c(=O)oc2c1c(OC(=O)[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)CC1)cc(c2)C)CC(=O)OC)C
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)c(cc(c2)C)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H35NO8/c1-15-11-20(23-16(2)19(13-22(29)33-6)25(31)35-21(23)12-15)34-24(30)18-9-7-17(8-10-18)14-28-26(32)36-27(3,4)5/h11-12,17-18H,7-10,13-14H2,1-6H3,(H,28,32)/t17-,18-
• InChIKey: IEORAYLCHBZUTQ-IYARVYRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxy-2-oxoethyl)-4,7-dimethyl-2-oxo-2H-chromen-5-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 3-(2-methoxy-2-oxoethyl)-4,7-dimethyl-2-oxochromen-5-yl (1r,4r)-4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164261139
• PubChem CID: 3585088

CALCULATED PROPERTIES

• Acid pKa: 15.091488
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.29622
• LogD (pH = 7.4): 4.29622
• Log P: 4.29622
• Molar Refractivity: 131.5298 cm^3
• Polarizability: 51.519615 Å^3
• Polar Surface Area: 117.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds