5,13,21-trimethyl-8,16,24-tris(propan-2-yl)-2,10,18-trioxatetracyclo[18.4.0.04,9.012,17]tetracosa-1(20),4,6,8,12(17),13,15,21,23-nonaene-3,11,19-trione

• ChemBase编号: 132764
• 分子式: C33H36O6
• 平均质量: 528.63534
• 单一同位素质量: 528.25118887
• SMILES: Cc1ccc(c2c1C(=O)Oc1c(ccc(c1C(=O)Oc1c(ccc(c1C(=O)O2)C)C(C)C)C)C(C)C)C(C)C
• Canonical SMILES: CC(c1ccc(c2c1OC(=O)c1c(C)ccc(c1OC(=O)c1c(OC2=O)c(ccc1C)C(C)C)C(C)C)C)C
• InChI: InChI=1S/C33H36O6/c1-16(2)22-13-10-19(7)25-28(22)37-32(35)26-20(8)11-14-23(17(3)4)29(26)39-33(36)27-21(9)12-15-24(18(5)6)30(27)38-31(25)34/h10-18H,1-9H3
• InChIKey: ZIKHLMVJGCYVAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,13,21-trimethyl-8,16,24-tris(propan-2-yl)-2,10,18-trioxatetracyclo[18.4.0.0^4,^9.0^1^2,^1^7]tetracosa-1(20),4,6,8,12(17),13,15,21,23-nonaene-3,11,19-trione; 5,13,21-trimethyl-8,16,24-tris(propan-2-yl)-2,10,18-trioxatetracyclo[18.4.0.0^4,^9.0^1^2,^1^7]tetracosa-1(20),4,6,8,12,14,16,21,23-nonaene-3,11,19-trione
• IUPAC传统名: 8,16,24-triisopropyl-5,13,21-trimethyl-2,10,18-trioxatetracyclo[18.4.0.0^4,^9.0^1^2,^1^7]tetracosa-1(20),4,6,8,12(17),13,15,21,23-nonaene-3,11,19-trione; 8,16,24-triisopropyl-5,13,21-trimethyl-2,10,18-trioxatetracyclo[18.4.0.0^4,^9.0^1^2,^1^7]tetracosa-1(20),4,6,8,12,14,16,21,23-nonaene-3,11,19-trione
• 别名: 邻麝香草酸的环三内酯; Tri-O-thymotide; Cyclic trilactone of o-thymotic acid

登记号

• CAS号: 4399-52-4
• MDL号: MFCD00075324
• PubChem SID: 162227041
• PubChem CID: 1800513

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 9.659597
• LogD (pH = 7.4): 9.659597
• Log P: 9.659597
• 摩尔折射率: 153.1047 cm^3
• 极化性: 58.09741 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 219-221 °C(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• Empirical Formula (Hill Notation): C33H36O6
• 分类: Rare Derivatives of Natural Compounds

详细说明

Sigma Aldrich - T4905

Biochem/physiol Actions
作为主体物质用于形成包合物（包括络合物）。
Linkage
百里酸（3-异丙基水杨酸）的环三内酯。