(2S,3S)-heptane-1,2,3-triol

• ChemBase ID: 3703
• Molecular Formular: C7H16O3
• Molecular Mass: 148.20014
• Monoisotopic Mass: 148.10994437
• SMILES: CCCC[C@H](O)[C@@H](O)CO
• Canonical SMILES: CCCC[C@@H]([C@H](CO)O)O
• InChI: InChI=1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3/t6-,7-/m0/s1
• InChIKey: HXYCHJFUBNTKQR-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-heptane-1,2,3-triol
• IUPAC Traditional name: @heptane-1,2,3-triol
• Synonyms: Heptane-1,2,3-Triol

Database IDs

• PubChem SID: 160967141; 46506422
• PubChem CID: 7156967

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.340086
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.010779279
• LogD (pH = 7.4): -0.010779771
• Log P: -0.010779273
• Molar Refractivity: 38.6609 cm^3
• Polarizability: 15.51123 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.26
• LOG S: 0.15
• Solubility (Water): 2.10e+02 g/l

DETAILS

DrugBank - DB04079

Drug information: experimental