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

• ChemBase ID: 219972
• Molecular Formular: C27H31NO6
• Molecular Mass: 465.53814
• Monoisotopic Mass: 465.21513772
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCc1ccc(cc1)OC)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCCc1ccc(cc1)OC)c(=O)o2
• InChI: InChI=1S/C27H31NO6/c1-16-20(14-23(29)28-13-11-17-6-8-18(31-4)9-7-17)26(30)33-25-19-10-12-27(2,3)34-21(19)15-22(32-5)24(16)25/h6-9,15H,10-14H2,1-5H3,(H,28,29)
• InChIKey: CRJGAIQUMINJKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275882
• PubChem CID: 17571838

CALCULATED PROPERTIES

• Acid pKa: 14.624592
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7410944
• LogD (pH = 7.4): 3.7410944
• Log P: 3.7410944
• Molar Refractivity: 128.8978 cm^3
• Polarizability: 49.830738 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds