[(3R,4S,5S,7R)-4,8-dihydroxy-3,5,7-trimethyl-2-oxooctyl]phosphinic acid

• ChemBase ID: 6362
• Molecular Formular: C11H23O5P
• Molecular Mass: 266.271081
• Monoisotopic Mass: 266.12831047
• SMILES: [C@@H](C[C@@H]([C@@H]([C@H](C(=O)CP(=O)O)C)O)C)(CO)C
• Canonical SMILES: OC[C@@H](C[C@@H]([C@@H]([C@H](C(=O)CP(=O)O)C)O)C)C
• InChI: InChI=1S/C11H23O5P/c1-7(5-12)4-8(2)11(14)9(3)10(13)6-17(15)16/h7-9,11-12,14,17H,4-6H2,1-3H3,(H,15,16)/t7-,8+,9+,11+/m1/s1
• InChIKey: OMENZZONRIXNPG-HJGDQZAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4S,5S,7R)-4,8-dihydroxy-3,5,7-trimethyl-2-oxooctyl]phosphinic acid
• IUPAC Traditional name: (3R,4S,5S,7R)-4,8-dihydroxy-3,5,7-trimethyl-2-oxooctylphosphinic acid
• Synonyms: [(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL]PHOSPHONIC ACID

Database IDs

• PubChem SID: 162103392
• PubChem CID: 52946605

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.086983
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.217414
• LogD (pH = 7.4): -2.2466147
• Log P: 0.0168
• Molar Refractivity: 65.3327 cm^3
• Polarizability: 26.132544 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.21
• LOG S: -1.79
• Solubility (Water): 4.31e+00 g/l

DETAILS

DrugBank - DB08759

Drug information: experimental