5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one

• ChemBase ID: 157588
• Molecular Formular: C21H26O6
• Molecular Mass: 374.42754
• Monoisotopic Mass: 374.17293855
• SMILES: COc1cc(ccc1O)CCC(CC(=O)CCc1ccc(c(c1)OC)O)O
• Canonical SMILES: COc1cc(CCC(CC(=O)CCc2ccc(c(c2)OC)O)O)ccc1O
• InChI: InChI=1S/C21H26O6/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/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3
• InChIKey: RSAHICAPUYTWHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one
• IUPAC Traditional name: 5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one
• Synonyms: (RS)-5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-3-heptanone; Hexahydrocurcumin

Database IDs

• CAS Number: 36062-05-2
• MDL Number: MFCD18783096
• Beilstein Number: 2486876
• PubChem SID: 162251725
• PubChem CID: 5318039

CALCULATED PROPERTIES

• Acid pKa: 9.77959
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.3999271
• LogD (pH = 7.4): 3.3981516
• Log P: 3.3999498
• Molar Refractivity: 102.4463 cm^3
• Polarizability: 39.688187 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 218 °C; 424.4 °F

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥90.0% (HPLC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C21H26O6