2,3,4,5,6-pentahydroxyhexyl 2-hydroxybenzoate

• ChemBase ID: 201262
• Molecular Formular: C13H18O8
• Molecular Mass: 302.27722
• Monoisotopic Mass: 302.10016754
• SMILES: c1(C(=O)OCC(C(C(C(O)CO)O)O)O)c(O)cccc1
• Canonical SMILES: OCC(C(C(C(COC(=O)c1ccccc1O)O)O)O)O
• InChI: InChI=1S/C13H18O8/c14-5-9(16)11(18)12(19)10(17)6-21-13(20)7-3-1-2-4-8(7)15/h1-4,9-12,14-19H,5-6H2
• InChIKey: DTKRGJZNRMIPRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5,6-pentahydroxyhexyl 2-hydroxybenzoate
• IUPAC Traditional name: 2,3,4,5,6-pentahydroxyhexyl 2-hydroxybenzoate

Database IDs

• PubChem SID: 164257172
• PubChem CID: 3778687

CALCULATED PROPERTIES

• Acid pKa: 9.716914
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -0.8883105
• LogD (pH = 7.4): -0.8903566
• Log P: -0.8882843
• Molar Refractivity: 70.2065 cm^3
• Polarizability: 27.878477 Å^3
• Polar Surface Area: 147.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds