(2'R,7'R,9'R,11'R)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-11'-ol

• ChemBase编号: 133971
• 分子式: C15H22O4
• 平均质量: 266.33278
• 单一同位素质量: 266.15180918
• SMILES: CC1=C[C@@H]2[C@](CC1)(C1([C@@H](C[C@H](C31CO3)O2)O)C)CO
• Canonical SMILES: CC12[C@H](O)C[C@H](C32CO3)O[C@H]2[C@]1(CO)CCC(=C2)C
• InChI: InChI=1S/C15H22O4/c1-9-3-4-14(7-16)11(5-9)19-12-6-10(17)13(14,2)15(12)8-18-15/h5,10-12,16-17H,3-4,6-8H2,1-2H3/t10-,11-,12-,13?,14-,15?/m1/s1
• InChIKey: ZSRVBNXAPSQDFY-CXOCQXMISA-N

名称和登记号

名称

• IUPAC标准名: (2'R,7'R,9'R,11'R)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-11'-ol
• IUPAC传统名: (2'R,7'R,9'R,11'R)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-11'-ol
• 别名: 4β,15-Dihydroxy-12,13-epoxytrichothec-9-ene; Verrucarol

登记号

• CAS号: 2198-92-7
• MDL号: MFCD00056780
• PubChem SID: 162228248; 24900718
• PubChem CID: 104989

理论计算性质

• Acid pKa: 14.378574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18504347
• LogD (pH = 7.4): 0.18504342
• Log P: 0.18504347
• 摩尔折射率: 69.6996 cm^3
• 极化性: 27.853765 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 1
• 危险公开号: 26/27/28-36/37/38
• 安全公开号: 22-26-36/37/39-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H300-H310-H315-H319-H330-H335
• GHS警示性声明: P260-P264-P280-P284-P302 + P350-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1
• 保存温度: -20°C

详细说明

Sigma Aldrich - V1628

Biochem/physiol Actions
Trichothecene mycotoxin that is a component of toxic mold. Esters of verrucarol have anti-tumor activity.