3-(2H-1,3-benzodioxol-5-yl)-7-hydroxy-2-methyl-6-propyl-4H-chromen-4-one

• ChemBase ID: 184512
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CCC)O)c1cc2c(OCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1O)oc(c(c2=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H18O5/c1-3-4-12-7-14-17(9-15(12)21)25-11(2)19(20(14)22)13-5-6-16-18(8-13)24-10-23-16/h5-9,21H,3-4,10H2,1-2H3
• InChIKey: GACSXBPWZFKEQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-7-hydroxy-2-methyl-6-propyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-7-hydroxy-2-methyl-6-propylchromen-4-one

Database IDs

• PubChem SID: 164240422
• PubChem CID: 5400284

CALCULATED PROPERTIES

• Acid pKa: 6.714602
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.2363257
• LogD (pH = 7.4): 3.5088544
• Log P: 4.261868
• Molar Refractivity: 93.5503 cm^3
• Polarizability: 35.629375 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds