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

• ChemBase ID: 185093
• Molecular Formular: C23H24O5
• Molecular Mass: 380.43366
• Monoisotopic Mass: 380.16237387
• SMILES: c1(c(=O)c2c(oc1CCC)cc(c(c2)CC)O)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCCc1oc2cc(O)c(cc2c(=O)c1c1ccc2c(c1)OCCCO2)CC
• InChI: InChI=1S/C23H24O5/c1-3-6-19-22(15-7-8-18-21(12-15)27-10-5-9-26-18)23(25)16-11-14(4-2)17(24)13-20(16)28-19/h7-8,11-13,24H,3-6,9-10H2,1-2H3
• InChIKey: GXZPCNJHWXCBEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241003
• PubChem CID: 5428921

CALCULATED PROPERTIES

• Acid pKa: 6.7261953
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.7093606
• LogD (pH = 7.4): 3.9904397
• Log P: 4.734249
• Molar Refractivity: 108.1302 cm^3
• Polarizability: 41.150185 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds