2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 181450
• Molecular Formular: C18H16O4
• Molecular Mass: 296.31724
• Monoisotopic Mass: 296.10485899
• SMILES: c12C(=O)CC(Oc1ccc(c2)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1ccc2c(c1)C(=O)CC(O2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H16O4/c1-11-2-4-15-13(8-11)14(19)10-17(22-15)12-3-5-16-18(9-12)21-7-6-20-16/h2-5,8-9,17H,6-7,10H2,1H3
• InChIKey: FVNYMYXXKXAQHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237360
• PubChem CID: 3654626

CALCULATED PROPERTIES

• Acid pKa: 14.42959
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1223578
• LogD (pH = 7.4): 3.1223578
• Log P: 3.1223578
• Molar Refractivity: 81.3457 cm^3
• Polarizability: 31.515028 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds