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

• ChemBase ID: 214144
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H25NO6/c1-14-17-10-15-6-7-25(2,3)32-20(15)13-21(17)31-24(28)18(14)12-23(27)26-16-4-5-19-22(11-16)30-9-8-29-19/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,26,27)
• InChIKey: BPEKEWMQYYMHAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270054
• PubChem CID: 4869529

CALCULATED PROPERTIES

• Acid pKa: 10.955852
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.574002
• LogD (pH = 7.4): 3.573883
• Log P: 3.5740037
• Molar Refractivity: 119.1196 cm^3
• Polarizability: 45.419563 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds