3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 182124
• Molecular Formular: C20H20O5
• Molecular Mass: 340.3698
• Monoisotopic Mass: 340.13107374
• SMILES: c12C(=O)C(c3cc4c(OCCO4)cc3)COc1cc(c(c2)CC)OC
• Canonical SMILES: COc1cc2OCC(C(=O)c2cc1CC)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H20O5/c1-3-12-8-14-18(10-17(12)22-2)25-11-15(20(14)21)13-4-5-16-19(9-13)24-7-6-23-16/h4-5,8-10,15H,3,6-7,11H2,1-2H3
• InChIKey: SLQURPJPMAHPRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-methoxy-2,3-dihydro-1-benzopyran-4-one

Database IDs

• PubChem SID: 164238034
• PubChem CID: 3848928

CALCULATED PROPERTIES

• Acid pKa: 14.482564
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3018055
• LogD (pH = 7.4): 3.3018053
• Log P: 3.3018055
• Molar Refractivity: 92.7966 cm^3
• Polarizability: 35.884605 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds