3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,7-dihydroxy-4H-chromen-4-one

• ChemBase ID: 183918
• Molecular Formular: C18H14O6
• Molecular Mass: 326.30016
• Monoisotopic Mass: 326.07903817
• SMILES: c1(=O)c2c(occ1c1cc3c(OCCCO3)cc1)cc(cc2O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H14O6/c19-11-7-13(20)17-16(8-11)24-9-12(18(17)21)10-2-3-14-15(6-10)23-5-1-4-22-14/h2-3,6-9,19-20H,1,4-5H2
• InChIKey: GKQZRSBHTVASBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,7-dihydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,7-dihydroxychromen-4-one

Database IDs

• PubChem SID: 164239828
• PubChem CID: 5413007

CALCULATED PROPERTIES

• Acid pKa: 6.6079736
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.921155
• LogD (pH = 7.4): 2.1106699
• Log P: 2.95353
• Molar Refractivity: 85.5248 cm^3
• Polarizability: 32.669113 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds