{[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy}(hex-5-en-1-yl)phosphinic acid

• ChemBase ID: 6087
• Molecular Formular: C12H23O5P
• Molecular Mass: 278.281781
• Monoisotopic Mass: 278.12831047
• SMILES: C=CCCCC[P@@](=O)(OC[C@@H]1COC(O1)(C)C)O
• Canonical SMILES: C=CCCCC[P@@](=O)(OC[C@@H]1COC(O1)(C)C)O
• InChI: InChI=1S/C12H23O5P/c1-4-5-6-7-8-18(13,14)16-10-11-9-15-12(2,3)17-11/h4,11H,1,5-10H2,2-3H3,(H,13,14)/t11-/m0/s1
• InChIKey: BUTLRPVAJSANIT-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy}(hex-5-en-1-yl)phosphinic acid
• IUPAC Traditional name: [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy(hex-5-en-1-yl)phosphinic acid
• Synonyms: [(4R)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HEX-5-ENYLPHOSPHONATE

Database IDs

• PubChem SID: 160969512; 99444946
• PubChem CID: 5289293

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3641238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.582179
• LogD (pH = 7.4): -0.5884426
• Log P: 1.7172989
• Molar Refractivity: 69.3656 cm^3
• Polarizability: 27.74188 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.15
• LOG S: -1.47
• Solubility (Water): 9.50e+00 g/l

DETAILS

DrugBank - DB08475

Drug information: experimental