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

• ChemBase ID: 183674
• Molecular Formular: C20H20O4
• Molecular Mass: 324.3704
• Monoisotopic Mass: 324.13615912
• SMILES: c12C(=O)CC(Oc1ccc(c2)C)c1cc2c(OCCCCO2)cc1
• Canonical SMILES: Cc1ccc2c(c1)C(=O)CC(O2)c1ccc2c(c1)OCCCCO2
• InChI: InChI=1S/C20H20O4/c1-13-4-6-17-15(10-13)16(21)12-19(24-17)14-5-7-18-20(11-14)23-9-3-2-8-22-18/h4-7,10-11,19H,2-3,8-9,12H2,1H3
• InChIKey: ZSQKNCKYNCQYFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239584
• PubChem CID: 3777387

CALCULATED PROPERTIES

• Acid pKa: 14.432412
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6996803
• LogD (pH = 7.4): 3.6996803
• Log P: 3.6996803
• Molar Refractivity: 90.8557 cm^3
• Polarizability: 35.195347 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds