[(1S,3R,7R)-1-hydroxy-3,7,11-trimethyldodecyl]phosphonic acid

• ChemBase ID: 5527
• Molecular Formular: C15H33O4P
• Molecular Mass: 308.393881
• Monoisotopic Mass: 308.21164617
• SMILES: P(=O)(O)(O)[C@H](O)C[C@H](C)CCC[C@H](C)CCCC(C)C
• Canonical SMILES: C[C@H](CCCC(C)C)CCC[C@H](C[C@H](P(=O)(O)O)O)C
• InChI: InChI=1S/C15H33O4P/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)20(17,18)19/h12-16H,5-11H2,1-4H3,(H2,17,18,19)/t13-,14-,15+/m1/s1
• InChIKey: IJNCEETVCWDDQB-KFWWJZLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,3R,7R)-1-hydroxy-3,7,11-trimethyldodecyl]phosphonic acid
• IUPAC Traditional name: (1S,3R,7R)-1-hydroxy-3,7,11-trimethyldodecylphosphonic acid
• Synonyms: ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID

Database IDs

• PubChem SID: 160968955; 99444366
• PubChem CID: 46937103

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3001168
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4978548
• LogD (pH = 7.4): 1.3662266
• Log P: 3.8000712
• Molar Refractivity: 83.1105 cm^3
• Polarizability: 33.155327 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.35
• LOG S: -3.45
• Solubility (Water): 1.09e-01 g/l

DETAILS

DrugBank - DB07895

Drug information: experimental