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

• ChemBase ID: 182644
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1O)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H18O5/c1-2-3-13-8-14-18(10-16(13)21)25-11-15(20(14)22)12-4-5-17-19(9-12)24-7-6-23-17/h4-5,8-11,21H,2-3,6-7H2,1H3
• InChIKey: CKOAZRUDFDRXFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238554
• PubChem CID: 5394359

CALCULATED PROPERTIES

• Acid pKa: 6.7226954
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9246101
• LogD (pH = 7.4): 3.20311
• Log P: 3.9496944
• Molar Refractivity: 92.9217 cm^3
• Polarizability: 35.632374 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