{[hydroxy({[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy})phosphoryl]oxy}phosphonic acid

• ChemBase ID: 5474
• Molecular Formular: C20H36O7P2
• Molecular Mass: 450.443162
• Monoisotopic Mass: 450.19362675
• SMILES: CC(=CCC/C(=C\CC/C(=C/CC/C(=C/CO[P@](=O)(O)OP(=O)(O)O)/C)/C)/C)C
• Canonical SMILES: C/C(=C\CC/C(=C/CO[P@@](=O)(OP(=O)(O)O)O)/C)/CC/C=C(\CCC=C(C)C)/C
• InChI: InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11-,19-13+,20-15+
• InChIKey: OINNEUNVOZHBOX-KGODAQDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[hydroxy({[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy})phosphoryl]oxy}phosphonic acid
• IUPAC Traditional name: {hydroxy[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxyphosphoryl}oxyphosphonic acid
• Synonyms: GERANYLGERANYL DIPHOSPHATE

Database IDs

• PubChem SID: 99444312; 160968902
• PubChem CID: 6420192

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7472187
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8583144
• LogD (pH = 7.4): 0.23220448
• Log P: 5.2764473
• Molar Refractivity: 120.5331 cm^3
• Polarizability: 45.936985 Å^3
• Polar Surface Area: 113.29 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 3.57
• LOG S: -4.99
• Solubility (Water): 4.63e-03 g/l

DETAILS

DrugBank - DB07841

Drug information: experimental