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

• ChemBase ID: 181296
• Molecular Formular: C22H18O8
• Molecular Mass: 410.37352
• Monoisotopic Mass: 410.10016754
• SMILES: c1(=O)c2c(occ1c1cc3c(OCCCO3)cc1)cc(cc2OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc(OC(=O)C)cc2c1c(=O)c(co2)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C22H18O8/c1-12(23)29-15-9-19-21(20(10-15)30-13(2)24)22(25)16(11-28-19)14-4-5-17-18(8-14)27-7-3-6-26-17/h4-5,8-11H,3,6-7H2,1-2H3
• InChIKey: ZCLDLAOAWKLFID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237206
• PubChem CID: 984156

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1251826
• LogD (pH = 7.4): 2.1251826
• Log P: 2.1251826
• Molar Refractivity: 103.8278 cm^3
• Polarizability: 40.357574 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds