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

• ChemBase ID: 183726
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CCC)O)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1O)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C22H22O5/c1-3-5-14-10-16-19(12-17(14)23)27-13(2)21(22(16)24)15-6-7-18-20(11-15)26-9-4-8-25-18/h6-7,10-12,23H,3-5,8-9H2,1-2H3
• InChIKey: NAEAOSNDDWJJNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239636
• PubChem CID: 5428914

CALCULATED PROPERTIES

• Acid pKa: 6.714621
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.186186
• LogD (pH = 7.4): 3.4587286
• Log P: 4.2117267
• Molar Refractivity: 103.6062 cm^3
• Polarizability: 39.310135 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