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

• ChemBase ID: 184106
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H14O5/c1-10-17(11-2-5-14-16(8-11)22-7-6-21-14)18(20)13-4-3-12(19)9-15(13)23-10/h2-5,8-9,19H,6-7H2,1H3
• InChIKey: SHLNEMDFBUCZMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240016
• PubChem CID: 5399092

CALCULATED PROPERTIES

• Acid pKa: 6.4693522
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7052627
• LogD (pH = 7.4): 1.7954158
• Log P: 2.7492082
• Molar Refractivity: 84.4976 cm^3
• Polarizability: 32.032913 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds