[({[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid

• ChemBase ID: 2281
• Molecular Formular: C10H20O7P2
• Molecular Mass: 314.209122
• Monoisotopic Mass: 314.06842624
• SMILES: C(O[P@@](=O)(O)OP(=O)(O)O)/C=C(\C)/CCC=C(C)C
• Canonical SMILES: C/C(=C\CO[P@](=O)(OP(=O)(O)O)O)/CCC=C(C)C
• InChI: InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+
• InChIKey: GVVPGTZRZFNKDS-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [({[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid
• IUPAC Traditional name: @geranyl diphosphate
• Synonyms: Geranyl Diphosphate

Database IDs

• PubChem SID: 160965734; 46504900
• PubChem CID: 445995

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7472187
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4611142
• LogD (pH = 7.4): -3.087224
• Log P: 1.9570187
• Molar Refractivity: 72.9279 cm^3
• Polarizability: 28.213772 Å^3
• Polar Surface Area: 113.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.63
• LOG S: -2.54
• Solubility (Water): 9.02e-01 g/l

DETAILS

DrugBank - DB02552

Drug information: experimental