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

• ChemBase ID: 184646
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: c12C(=O)CC(Oc1ccc(c2)OC)c1cc2c(OCCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)C(=O)CC(O2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H16O5/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/h2-5,8-9,17H,6-7,10H2,1H3
• InChIKey: VPUHJQWPTZSKEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240556
• PubChem CID: 2917176

CALCULATED PROPERTIES

• Acid pKa: 14.24541
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4512653
• LogD (pH = 7.4): 2.451265
• Log P: 2.4512653
• Molar Refractivity: 82.7677 cm^3
• Polarizability: 32.283577 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