(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one

• ChemBase ID: 305448
• Molecular Formular: C19H22O6
• Molecular Mass: 346.37438
• Monoisotopic Mass: 346.14163842
• SMILES: c1(c(ccc(c1)CCC(=O)C[C@H](CCc1ccc(c(c1)O)O)O)O)O
• Canonical SMILES: O[C@H](CC(=O)CCc1ccc(c(c1)O)O)CCc1ccc(c(c1)O)O
• InChI: InChI=1S/C19H22O6/c20-14(5-1-12-3-7-16(22)18(24)9-12)11-15(21)6-2-13-4-8-17(23)19(25)10-13/h3-4,7-10,14,20,22-25H,1-2,5-6,11H2/t14-/m0/s1
• InChIKey: MVIYWFBLVAFZID-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one
• IUPAC Traditional name: (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one
• Synonyms: Hirsutanonol

Database IDs

• CAS Number: 41137-86-4

CALCULATED PROPERTIES

• Acid pKa: 9.083943
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 3.1080494
• LogD (pH = 7.4): 3.0992768
• Log P: 3.1081617
• Molar Refractivity: 93.4817 cm^3
• Polarizability: 35.875645 Å^3
• Polar Surface Area: 118.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil

Product Information

• Purity: 98.5