7-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methyl-2H,6H-[1,3]dioxolo[4,5-h]chromen-6-one

• ChemBase ID: 183070
• Molecular Formular: C19H14O6
• Molecular Mass: 338.31086
• Monoisotopic Mass: 338.07903817
• SMILES: c1(c(=O)c2c(oc1C)c1c(OCO1)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1oc2c3OCOc3ccc2c(=O)c1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H14O6/c1-10-16(11-2-4-13-15(8-11)22-7-6-21-13)17(20)12-3-5-14-19(18(12)25-10)24-9-23-14/h2-5,8H,6-7,9H2,1H3
• InChIKey: FEZKHOWNCKUDML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methyl-2H,6H-[1,3]dioxolo[4,5-h]chromen-6-one
• IUPAC Traditional name: 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methyl-2H-[1,3]dioxolo[4,5-h]chromen-6-one

Database IDs

• PubChem SID: 164238980
• PubChem CID: 928199

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.676007
• LogD (pH = 7.4): 2.676007
• Log P: 2.676007
• Molar Refractivity: 88.2836 cm^3
• Polarizability: 33.92139 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds