2,3,4,5,6-pentahydroxyhexyl (2E)-3-phenylprop-2-enoate

• ChemBase ID: 208702
• Molecular Formular: C15H20O7
• Molecular Mass: 312.3151
• Monoisotopic Mass: 312.12090298
• SMILES: C(C(C(O)CO)O)(C(COC(=O)/C=C/c1ccccc1)O)O
• Canonical SMILES: OCC(C(C(C(COC(=O)/C=C/c1ccccc1)O)O)O)O
• InChI: InChI=1S/C15H20O7/c16-8-11(17)14(20)15(21)12(18)9-22-13(19)7-6-10-4-2-1-3-5-10/h1-7,11-12,14-18,20-21H,8-9H2/b7-6+
• InChIKey: WAFHLLSBJPHRRK-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5,6-pentahydroxyhexyl (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: 2,3,4,5,6-pentahydroxyhexyl (2E)-3-phenylprop-2-enoate

Database IDs

• PubChem SID: 164264612
• PubChem CID: 6216641

CALCULATED PROPERTIES

• Acid pKa: 12.582662
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.6961282
• LogD (pH = 7.4): -0.696131
• Log P: -0.69612813
• Molar Refractivity: 77.9713 cm^3
• Polarizability: 30.693914 Å^3
• Polar Surface Area: 127.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds