methyl 4-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamido)benzoate

• ChemBase ID: 220545
• Molecular Formular: C26H27NO7
• Molecular Mass: 465.49508
• Monoisotopic Mass: 465.17875221
• SMILES: c1(c2c(oc(=O)c1CC(=O)Nc1ccc(C(=O)OC)cc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C26H27NO7/c1-14-18(12-21(28)27-16-8-6-15(7-9-16)24(29)32-5)25(30)33-23-17-10-11-26(2,3)34-19(17)13-20(31-4)22(14)23/h6-9,13H,10-12H2,1-5H3,(H,27,28)
• InChIKey: YMOUPTICHKJLOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamido)benzoate
• IUPAC Traditional name: methyl 4-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamido)benzoate

Database IDs

• PubChem SID: 164276455
• PubChem CID: 17572341

CALCULATED PROPERTIES

• Acid pKa: 10.868781
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9066749
• LogD (pH = 7.4): 3.9065294
• Log P: 3.9066768
• Molar Refractivity: 126.6507 cm^3
• Polarizability: 48.066742 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds