8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase ID: 196476
• Molecular Formular: C28H27NO7
• Molecular Mass: 489.51648
• Monoisotopic Mass: 489.17875221
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)C(NC(=O)OCc1ccccc1)CCCC)cc3)ccc(c2)OC
• Canonical SMILES: CCCCC(C(=O)Oc1ccc2c(c1)oc(=O)c1c2ccc(c1)OC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H27NO7/c1-3-4-10-24(29-28(32)34-17-18-8-6-5-7-9-18)27(31)35-20-12-14-22-21-13-11-19(33-2)15-23(21)26(30)36-25(22)16-20/h5-9,11-16,24H,3-4,10,17H2,1-2H3,(H,29,32)
• InChIKey: YKEACJVCCRFVDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 8-methoxy-6-oxobenzo[c]chromen-3-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate

Database IDs

• PubChem SID: 164252386
• PubChem CID: 4670055

CALCULATED PROPERTIES

• Acid pKa: 12.906542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.593822
• LogD (pH = 7.4): 5.593821
• Log P: 5.593822
• Molar Refractivity: 131.7943 cm^3
• Polarizability: 52.58978 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds