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

• ChemBase编号: 5474
• 分子式: C20H36O7P2
• 平均质量: 450.443162
• 单一同位素质量: 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

名称和登记号

名称

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

登记号

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

理论计算性质

JChem

• Acid pKa: 1.7472187
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8583144
• LogD (pH = 7.4): 0.23220448
• Log P: 5.2764473
• 摩尔折射率: 120.5331 cm^3
• 极化性: 45.936985 Å^3
• 极化表面积: 113.29 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 3.57
• LOG S: -4.99
• 溶解度: 4.63e-03 g/l

详细说明

DrugBank - DB07841

Drug information: experimental