N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

• ChemBase ID: 219855
• Molecular Formular: C26H27NO7
• Molecular Mass: 465.49508
• Monoisotopic Mass: 465.17875221
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCc1cc3c(OCO3)cc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCc1ccc3c(c1)OCO3)c(=O)o2
• InChI: InChI=1S/C26H27NO7/c1-14-17(10-22(28)27-12-15-5-6-18-20(9-15)32-13-31-18)25(29)33-24-16-7-8-26(2,3)34-19(16)11-21(30-4)23(14)24/h5-6,9,11H,7-8,10,12-13H2,1-4H3,(H,27,28)
• InChIKey: MVMGCCGMIAFMBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164275765
• PubChem CID: 17571736

CALCULATED PROPERTIES

• Acid pKa: 14.387416
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2333379
• LogD (pH = 7.4): 3.2333379
• Log P: 3.2333379
• Molar Refractivity: 123.4465 cm^3
• Polarizability: 47.964424 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds