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

• ChemBase ID: 197327
• Molecular Formular: C25H29NO7
• Molecular Mass: 455.50026
• Monoisotopic Mass: 455.19440227
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)CCCCCNC(=O)OC(C)(C)C)cc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(=O)CCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H29NO7/c1-25(2,3)33-24(29)26-13-7-5-6-8-22(27)31-17-10-12-19-18-11-9-16(30-4)14-20(18)23(28)32-21(19)15-17/h9-12,14-15H,5-8,13H2,1-4H3,(H,26,29)
• InChIKey: HNCXLPCAXVVROM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253237
• PubChem CID: 1750892

CALCULATED PROPERTIES

• Acid pKa: 15.25183
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.357696
• LogD (pH = 7.4): 4.357696
• Log P: 4.357696
• Molar Refractivity: 121.4238 cm^3
• Polarizability: 48.532803 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds