3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase ID: 195253
• Molecular Formular: C32H33NO6
• Molecular Mass: 527.60752
• Monoisotopic Mass: 527.23078778
• SMILES: c1(c(c(=O)oc2c1c(OC(=O)CCCCCNC(=O)OCc1ccccc1)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: O=C(OCc1ccccc1)NCCCCCC(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1
• InChI: InChI=1S/C32H33NO6/c1-22-18-27(30-23(2)26(31(35)39-28(30)19-22)20-24-12-6-3-7-13-24)38-29(34)16-10-5-11-17-33-32(36)37-21-25-14-8-4-9-15-25/h3-4,6-9,12-15,18-19H,5,10-11,16-17,20-21H2,1-2H3,(H,33,36)
• InChIKey: SGJBWNFOPOFMCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 3-benzyl-4,7-dimethyl-2-oxochromen-5-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

Database IDs

• PubChem SID: 164251163
• PubChem CID: 3777119

CALCULATED PROPERTIES

• Polarizability: 57.70623 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false
• Acid pKa: 15.189508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.8306518
• LogD (pH = 7.4): 6.8306518
• Log P: 6.8306518
• Molar Refractivity: 148.7534 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds