8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase ID: 197549
• Molecular Formular: C29H29NO7
• Molecular Mass: 503.54306
• Monoisotopic Mass: 503.19440227
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)C(NC(=O)OCc1ccccc1)CCCC)ccc(c3)OC
• Canonical SMILES: CCCCC(C(=O)Oc1ccc2c(c1C)oc(=O)c1c2ccc(c1)OC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H29NO7/c1-4-5-11-24(30-29(33)35-17-19-9-7-6-8-10-19)28(32)36-25-15-14-22-21-13-12-20(34-3)16-23(21)27(31)37-26(22)18(25)2/h6-10,12-16,24H,4-5,11,17H2,1-3H3,(H,30,33)
• InChIKey: NYYVEFIOGFAQSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate

Database IDs

• PubChem SID: 164253459
• PubChem CID: 3754139

CALCULATED PROPERTIES

• Acid pKa: 12.980035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.1072435
• LogD (pH = 7.4): 6.1072426
• Log P: 6.1072435
• Molar Refractivity: 136.8355 cm^3
• Polarizability: 54.355408 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