3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propyl-4H-chromen-7-yl acetate

• ChemBase ID: 184731
• Molecular Formular: C23H22O6
• Molecular Mass: 394.41718
• Monoisotopic Mass: 394.14163842
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)OC(=O)C)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)C)occ(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C23H22O6/c1-3-5-16-10-17-21(12-20(16)29-14(2)24)28-13-18(23(17)25)15-6-7-19-22(11-15)27-9-4-8-26-19/h6-7,10-13H,3-5,8-9H2,1-2H3
• InChIKey: QYYKRSNBZBBFPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propyl-4H-chromen-7-yl acetate
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propylchromen-7-yl acetate

Database IDs

• PubChem SID: 164240641
• PubChem CID: 984158

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9204803
• LogD (pH = 7.4): 3.9204803
• Log P: 3.9204803
• Molar Refractivity: 106.9386 cm^3
• Polarizability: 41.30433 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds