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

• ChemBase ID: 220108
• Molecular Formular: C27H29NO7
• Molecular Mass: 479.52166
• Monoisotopic Mass: 479.19440227
• SMILES: c1(c2c(oc(=O)c1CC(=O)Nc1cc(C(=O)OCC)ccc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: CCOC(=O)c1cccc(c1)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C27H29NO7/c1-6-33-25(30)16-8-7-9-17(12-16)28-22(29)13-19-15(2)23-21(32-5)14-20-18(24(23)34-26(19)31)10-11-27(3,4)35-20/h7-9,12,14H,6,10-11,13H2,1-5H3,(H,28,29)
• InChIKey: MMLDTKJJVURFRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276018
• PubChem CID: 17571958

CALCULATED PROPERTIES

• Acid pKa: 10.872851
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.263483
• LogD (pH = 7.4): 4.2633386
• Log P: 4.263485
• Molar Refractivity: 131.3993 cm^3
• Polarizability: 49.902405 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds