3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,8-dimethyl-4-oxo-4H-chromen-7-yl acetate

• ChemBase ID: 182294
• Molecular Formular: C22H20O6
• Molecular Mass: 380.3906
• Monoisotopic Mass: 380.12598836
• SMILES: c1(c(=O)c2c(oc1C)c(c(OC(=O)C)cc2)C)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1C)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C22H20O6/c1-12-17(28-14(3)23)8-6-16-21(24)20(13(2)27-22(12)16)15-5-7-18-19(11-15)26-10-4-9-25-18/h5-8,11H,4,9-10H2,1-3H3
• InChIKey: CQJGDYZEMIGJCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,8-dimethyl-4-oxo-4H-chromen-7-yl acetate
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,8-dimethyl-4-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164238204
• PubChem CID: 984166

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2334156
• LogD (pH = 7.4): 3.2334156
• Log P: 3.2334156
• Molar Refractivity: 103.5557 cm^3
• Polarizability: 39.469364 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds