2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 182970
• Molecular Formular: C19H18O4
• Molecular Mass: 310.34382
• Monoisotopic Mass: 310.12050906
• SMILES: c12C(=O)CC(Oc1ccc(c2)C)c1cc2c(OCCCO2)cc1
• Canonical SMILES: Cc1ccc2c(c1)C(=O)CC(O2)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C19H18O4/c1-12-3-5-16-14(9-12)15(20)11-18(23-16)13-4-6-17-19(10-13)22-8-2-7-21-17/h3-6,9-10,18H,2,7-8,11H2,1H3
• InChIKey: JUDIGUQMCYJMTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-2,3-dihydro-1-benzopyran-4-one

Database IDs

• PubChem SID: 164238880
• PubChem CID: 3759449

CALCULATED PROPERTIES

• Acid pKa: 14.43231
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1823177
• LogD (pH = 7.4): 3.1823177
• Log P: 3.1823177
• Molar Refractivity: 86.2111 cm^3
• Polarizability: 33.354946 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