8-(2H-1,3-benzodioxol-5-yl)-9-methyl-2H,3H,7H-[1,4]dioxino[2,3-h]chromen-7-one

• ChemBase ID: 182829
• Molecular Formular: C19H14O6
• Molecular Mass: 338.31086
• Monoisotopic Mass: 338.07903817
• SMILES: c1(c(=O)c2c(oc1C)c1c(OCCO1)cc2)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1oc2c3OCCOc3ccc2c(=O)c1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H14O6/c1-10-16(11-2-4-13-15(8-11)24-9-23-13)17(20)12-3-5-14-19(18(12)25-10)22-7-6-21-14/h2-5,8H,6-7,9H2,1H3
• InChIKey: NJEQEFAADCANSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2H-1,3-benzodioxol-5-yl)-9-methyl-2H,3H,7H-[1,4]dioxino[2,3-h]chromen-7-one
• IUPAC Traditional name: 8-(2H-1,3-benzodioxol-5-yl)-9-methyl-2H,3H-[1,4]dioxino[2,3-h]chromen-7-one

Database IDs

• PubChem SID: 164238739
• PubChem CID: 3710824

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: 33.921333 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds