N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 213837
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H25NO6/c1-14-17-9-16-6-7-25(2,3)32-20(16)11-21(17)31-24(28)18(14)10-23(27)26-12-15-4-5-19-22(8-15)30-13-29-19/h4-5,8-9,11H,6-7,10,12-13H2,1-3H3,(H,26,27)
• InChIKey: OTWXGVQJJOHOGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164269747
• PubChem CID: 4869001

CALCULATED PROPERTIES

• Acid pKa: 14.459674
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3910093
• LogD (pH = 7.4): 3.391009
• Log P: 3.3910093
• Molar Refractivity: 116.9833 cm^3
• Polarizability: 45.425606 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds