(2E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one

• ChemBase ID: 182205
• Molecular Formular: C20H20O5
• Molecular Mass: 340.3698
• Monoisotopic Mass: 340.13107374
• SMILES: c1(c(cc(cc1)OC)O)C(=O)/C=C/c1cc2c(OCCCCO2)cc1
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)/C=C/c1ccc2c(c1)OCCCCO2
• InChI: InChI=1S/C20H20O5/c1-23-15-6-7-16(18(22)13-15)17(21)8-4-14-5-9-19-20(12-14)25-11-3-2-10-24-19/h4-9,12-13,22H,2-3,10-11H2,1H3/b8-4+
• InChIKey: HPOZTVDYTCWOGL-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one

Database IDs

• PubChem SID: 164238115
• PubChem CID: 5918862

CALCULATED PROPERTIES

• Acid pKa: 8.104887
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1684747
• LogD (pH = 7.4): 4.0919957
• Log P: 4.1695437
• Molar Refractivity: 95.7885 cm^3
• Polarizability: 36.445183 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds