2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methoxy-4H-chromen-4-one

• ChemBase ID: 183055
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)OC)c1cc2c(OCCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)c(=O)cc(o2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H14O5/c1-20-12-3-5-15-13(9-12)14(19)10-17(23-15)11-2-4-16-18(8-11)22-7-6-21-16/h2-5,8-10H,6-7H2,1H3
• InChIKey: ZEUUFLDKXHHAEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methoxy-4H-chromen-4-one
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methoxychromen-4-one

Database IDs

• PubChem SID: 164238965
• PubChem CID: 5028961

CALCULATED PROPERTIES

• Acid pKa: 15.50743
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3228464
• LogD (pH = 7.4): 2.3228464
• Log P: 2.3228464
• Molar Refractivity: 84.3918 cm^3
• Polarizability: 32.102283 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds