{[hydroxy({2-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl}methoxy)phosphoryl]oxy}phosphonic acid

• ChemBase编号: 129102
• 分子式: C40H68O7P2
• 平均质量: 722.911242
• 单一同位素质量: 722.44402778
• SMILES: O=P(O)(O)OP(=O)(O)OCC1C(/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C1(CC/C=C(/CC/C=C(\C)/CCC=C(C)C)\C)C
• Canonical SMILES: C/C(=C\CC/C(=C/C1C(C1(C)CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)COP(=O)(OP(=O)(O)O)O)/C)/CC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+
• InChIKey: RVCNKTPCHZNAAO-QKUGLALCSA-N

名称和登记号

名称

• IUPAC标准名: {[hydroxy({2-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl}methoxy)phosphoryl]oxy}phosphonic acid
• IUPAC传统名: prephytoene diphosphate
• 别名: Prephytoene pyrophosphate; Prephytoene diphosphate

登记号

• CAS号: 38005-61-7
• PubChem SID: 162223401
• PubChem CID: 5365949
• CHEBI ID: 14885
• Chemspider ID: 4517882
• 维基百科标题: Prephytoene_diphosphate

理论计算性质

• Acid pKa: 1.7784529
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 6.9220276
• LogD (pH = 7.4): 6.285796
• Log P: 11.319584
• 摩尔折射率: 212.9376 cm^3
• 极化性: 81.2315 Å^3
• 极化表面积: 113.29 Å^2
• 可自由旋转的化学键: 24
• 里宾斯基五规则: false