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

• ChemBase ID: 185040
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CCC)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1O)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C21H20O5/c1-3-4-13-9-15-18(11-16(13)22)26-12(2)20(21(15)23)14-5-6-17-19(10-14)25-8-7-24-17/h5-6,9-11,22H,3-4,7-8H2,1-2H3
• InChIKey: XIPGJLJFVKPWQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240950
• PubChem CID: 5428917

CALCULATED PROPERTIES

• Acid pKa: 6.7146196
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.126226
• LogD (pH = 7.4): 3.3987677
• Log P: 4.151767
• Molar Refractivity: 98.7408 cm^3
• Polarizability: 37.47058 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