(1E,6E)-1-(4-hydroxy-3-methoxycyclohex-2-en-1-yl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

• ChemBase ID: 69948
• Molecular Formular: C21H24O6
• Molecular Mass: 372.41166
• Monoisotopic Mass: 372.15728849
• SMILES: OC1CCC(C=C1OC)/C=C/C(=O)CC(=O)/C=C/c1ccc(O)c(OC)c1
• Canonical SMILES: COC1=CC(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)CCC1O
• InChI: InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-5,7-9,11-12,15,19,24-25H,6,10,13H2,1-2H3/b7-3+,8-4+
• InChIKey: HZSBKDOTUYISNN-FCXRPNKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E,6E)-1-(4-hydroxy-3-methoxycyclohex-2-en-1-yl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
• IUPAC Traditional name: (1E,6E)-1-(4-hydroxy-3-methoxycyclohex-2-en-1-yl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
• Synonyms: Tetrahydrocurcumin

Database IDs

• CAS Number: 36062-04-1
• PubChem SID: 162035673
• PubChem CID: 56965746

CALCULATED PROPERTIES

• Acid pKa: 9.235901
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.8199933
• LogD (pH = 7.4): 2.8137865
• Log P: 2.820073
• Molar Refractivity: 105.6975 cm^3
• Polarizability: 39.323498 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%