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

• ChemBase ID: 184046
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)O)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1O)occ(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C21H20O5/c1-2-4-14-9-15-19(11-17(14)22)26-12-16(21(15)23)13-5-6-18-20(10-13)25-8-3-7-24-18/h5-6,9-12,22H,2-4,7-8H2,1H3
• InChIKey: IKTHWJWVBYKWAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239956
• PubChem CID: 5577031

CALCULATED PROPERTIES

• Acid pKa: 6.7226973
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9845698
• LogD (pH = 7.4): 3.263071
• Log P: 4.009654
• Molar Refractivity: 97.7871 cm^3
• Polarizability: 37.471233 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds