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

• ChemBase ID: 204097
• Molecular Formular: C28H37NO8
• Molecular Mass: 515.59528
• Monoisotopic Mass: 515.25191715
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)CC1)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H37NO8/c1-6-34-24(30)14-13-22-17(2)21-12-11-20(15-23(21)36-26(22)32)35-25(31)19-9-7-18(8-10-19)16-29-27(33)37-28(3,4)5/h11-12,15,18-19H,6-10,13-14,16H2,1-5H3,(H,29,33)/t18-,19-
• InChIKey: IDHZFEAZBIZERE-WGSAOQKQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260007
• PubChem CID: 3566839

CALCULATED PROPERTIES

• Acid pKa: 15.126083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.584175
• LogD (pH = 7.4): 4.584175
• Log P: 4.584175
• Molar Refractivity: 135.8382 cm^3
• Polarizability: 53.42546 Å^3
• Polar Surface Area: 117.23 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds