8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase ID: 197900
• Molecular Formular: C28H27NO7
• Molecular Mass: 489.51648
• Monoisotopic Mass: 489.17875221
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)CCCCCNC(=O)OCc1ccccc1)cc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(=O)CCCCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H27NO7/c1-33-20-11-13-22-23-14-12-21(17-25(23)36-27(31)24(22)16-20)35-26(30)10-6-3-7-15-29-28(32)34-18-19-8-4-2-5-9-19/h2,4-5,8-9,11-14,16-17H,3,6-7,10,15,18H2,1H3,(H,29,32)
• InChIKey: QEGDEXXNEHNBLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 8-methoxy-6-oxobenzo[c]chromen-3-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

Database IDs

• PubChem SID: 164253810
• PubChem CID: 3652099

CALCULATED PROPERTIES

• Acid pKa: 15.209307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.028209
• LogD (pH = 7.4): 5.028209
• Log P: 5.028209
• Molar Refractivity: 132.2308 cm^3
• Polarizability: 52.5899 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds