3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-methyl-4H-chromen-4-one

• ChemBase ID: 183094
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: c1(c(=O)c2c(oc1)c(c(cc2)O)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: Oc1ccc2c(c1C)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H14O5/c1-10-14(19)4-3-12-17(20)13(9-23-18(10)12)11-2-5-15-16(8-11)22-7-6-21-15/h2-5,8-9,19H,6-7H2,1H3
• InChIKey: YKOHPEAJECFKSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-methyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-methylchromen-4-one

Database IDs

• PubChem SID: 164239004
• PubChem CID: 5420847

CALCULATED PROPERTIES

• Acid pKa: 6.917347
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0443618
• LogD (pH = 7.4): 2.4628034
• Log P: 3.060557
• Molar Refractivity: 83.7197 cm^3
• Polarizability: 31.959927 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds