4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase ID: 206948
• Molecular Formular: C28H29NO6
• Molecular Mass: 475.53296
• Monoisotopic Mass: 475.19948765
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)C1CC[C@H](CNC(=O)OCc4ccccc4)CC1)cc3)CCC2
• Canonical SMILES: O=C(OCc1ccccc1)NC[C@@H]1CCC(CC1)C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C28H29NO6/c30-26(34-21-13-14-23-22-7-4-8-24(22)27(31)35-25(23)15-21)20-11-9-18(10-12-20)16-29-28(32)33-17-19-5-2-1-3-6-19/h1-3,5-6,13-15,18,20H,4,7-12,16-17H2,(H,29,32)/t18-,20?
• InChIKey: GCSQBSVMUVVSSS-JTMWCAKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164262858
• PubChem CID: 4366658

CALCULATED PROPERTIES

• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 15.081733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1639338
• LogD (pH = 7.4): 5.1639338
• Log P: 5.1639338
• Molar Refractivity: 129.0589 cm^3
• Polarizability: 50.42619 Å^3
• Polar Surface Area: 90.93 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds