6-methoxy-2-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 182949
• Molecular Formular: C20H20O5
• Molecular Mass: 340.3698
• Monoisotopic Mass: 340.13107374
• SMILES: c12C(=O)CC(Oc1ccc(c2)OC)c1cc2c(OCCCCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)C(=O)CC(O2)c1ccc2c(c1)OCCCCO2
• InChI: InChI=1S/C20H20O5/c1-22-14-5-7-17-15(11-14)16(21)12-19(25-17)13-4-6-18-20(10-13)24-9-3-2-8-23-18/h4-7,10-11,19H,2-3,8-9,12H2,1H3
• InChIKey: FGZBMDCBGUEIFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 6-methoxy-2-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)-2,3-dihydro-1-benzopyran-4-one

Database IDs

• PubChem SID: 164238859
• PubChem CID: 3769373

CALCULATED PROPERTIES

• Acid pKa: 14.248232
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0285876
• LogD (pH = 7.4): 3.0285876
• Log P: 3.0285876
• Molar Refractivity: 92.2777 cm^3
• Polarizability: 35.958107 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds