8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase ID: 198017
• Molecular Formular: C29H29NO7
• Molecular Mass: 503.54306
• Monoisotopic Mass: 503.19440227
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)CCCCCNC(=O)OCc1ccccc1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)CCCCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H29NO7/c1-19-25(15-14-23-22-13-12-21(34-2)17-24(22)28(32)37-27(19)23)36-26(31)11-7-4-8-16-30-29(33)35-18-20-9-5-3-6-10-20/h3,5-6,9-10,12-15,17H,4,7-8,11,16,18H2,1-2H3,(H,30,33)
• InChIKey: DMUYZENUSRBQGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

Database IDs

• PubChem SID: 164253927
• PubChem CID: 3828651

CALCULATED PROPERTIES

• Acid pKa: 15.168627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.5416307
• LogD (pH = 7.4): 5.5416307
• Log P: 5.5416307
• Molar Refractivity: 137.272 cm^3
• Polarizability: 54.355537 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