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

• ChemBase编号: 153331
• 分子式: C19H26O6
• 平均质量: 350.40614
• 单一同位素质量: 350.17293855
• SMILES: CC1=C[C@@H]2[C@](CC1)(C1([C@@H](C[C@H](C31CO3)O2)OC(=O)C)C)COC(=O)C
• Canonical SMILES: CC(=O)OC[C@]12CCC(=C[C@H]1O[C@H]1C3(C2(C)[C@H](OC(=O)C)C1)CO3)C
• InChI: InChI=1S/C19H26O6/c1-11-5-6-18(9-22-12(2)20)15(7-11)25-16-8-14(24-13(3)21)17(18,4)19(16)10-23-19/h7,14-16H,5-6,8-10H2,1-4H3/t14-,15-,16-,17?,18-,19?/m1/s1
• InChIKey: CVJVDRZXGYXIET-UXTIUTFMSA-N

名称和登记号

名称

• IUPAC标准名: (2'R,7'R,9'R,11'R)-11'-(acetyloxy)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-2'-ylmethyl acetate
• IUPAC传统名: (2'R,7'R,9'R,11'R)-11'-(acetyloxy)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-2'-ylmethyl acetate
• 别名: 4β,15-二乙酰氧基-12,13-环氧基单端孢霉-9-烯; 化合物 A-2; 4,15-二乙酰基疣孢菌醇; 4β,15-Diacetoxy-12,13-epoxytrichothec-9-ene; Compound A-2; 4,15-Diacetylverrucarol

登记号

• CAS号: 2198-94-9
• PubChem SID: 162247470
• PubChem CID: 71311643

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0672942
• LogD (pH = 7.4): 1.0672942
• Log P: 1.0672942
• 摩尔折射率: 88.0026 cm^3
• 极化性: 35.553425 Å^3
• 极化表面积: 74.36 Å^2
• 可自由旋转的化学键: 5
• 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): 2
• 危险公开号: 26/27/28-36/37/38
• 安全公开号: 22-36/37/39-45
• 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-P301 + P310-P302 + P350
• 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 2
• 保存温度: -20°C

产品相关信息

• Empirical Formula (Hill Notation): C19H26O6