1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15-octaen-17-yn-1-yl]-7-oxabicyclo[4.1.0]heptane-3,3-diol

• ChemBase编号: 126941
• 分子式: C40H54O3
• 平均质量: 582.85496
• 单一同位素质量: 582.40729559
• SMILES: CC12CC(O)(O)CC(C)(C)C1(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC1=C(C)CCCC1(C)C)/C)/C)O2
• Canonical SMILES: C/C(=C\C=C\C=C(\C=C\C=C(\C#CC1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C12OC2(C)CC(CC1(C)C)(O)O)\C
• InChI: InChI=1S/C40H54O3/c1-30(18-13-20-32(3)23-24-35-34(5)22-15-26-36(35,6)7)16-11-12-17-31(2)19-14-21-33(4)25-27-40-37(8,9)28-39(41,42)29-38(40,10)43-40/h11-14,16-21,25,27,41-42H,15,22,26,28-29H2,1-10H3
• InChIKey: CQEFYCLCHZUMAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15-octaen-17-yn-1-yl]-7-oxabicyclo[4.1.0]heptane-3,3-diol
• IUPAC传统名: 1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15-octaen-17-yn-1-yl]-7-oxabicyclo[4.1.0]heptane-3,3-diol
• 别名: Diadinoxanthin

登记号

• CAS号: 18457-54-0
• PubChem SID: 162221267
• PubChem CID: 20055174; 6449888
• Chemspider ID: 16736328
• 维基百科标题: Diadinoxanthin

理论计算性质

• Acid pKa: 11.917897
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 8.929358
• LogD (pH = 7.4): 8.929344
• Log P: 8.929358
• 摩尔折射率: 191.3783 cm^3
• 极化性: 70.973755 Å^3
• 极化表面积: 52.99 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false