(1'R,2R,2'R,4'S,7'R,9'R,10'R,11'S)-4',10'-dihydroxy-1',5'-dimethyl-11'-(2-oxopropyl)-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-2'-ylmethyl acetate

• ChemBase编号: 157020
• 分子式: C20H28O7
• 平均质量: 380.43212
• 单一同位素质量: 380.18350324
• SMILES: CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]1([C@@H]([C@H]([C@H]([C@@]31CO3)O2)O)CC(=O)C)C)COC(=O)C
• Canonical SMILES: CC(=O)OC[C@]12C[C@H](O)C(=C[C@H]1O[C@H]1[C@]3([C@]2(C)[C@H](CC(=O)C)[C@H]1O)OC3)C
• InChI: InChI=1S/C20H28O7/c1-10-5-15-19(7-14(10)23,8-25-12(3)22)18(4)13(6-11(2)21)16(24)17(27-15)20(18)9-26-20/h5,13-17,23-24H,6-9H2,1-4H3/t13-,14+,15-,16-,17-,18-,19-,20-/m1/s1
• InChIKey: FFTXTAKDAYDEGG-GCVOUQLGSA-N

名称和登记号

名称

• IUPAC标准名: (1'R,2R,2'R,4'S,7'R,9'R,10'R,11'S)-4',10'-dihydroxy-1',5'-dimethyl-11'-(2-oxopropyl)-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-2'-ylmethyl acetate
• IUPAC传统名: (1'R,2R,2'R,4'S,7'R,9'R,10'R,11'S)-4',10'-dihydroxy-1',5'-dimethyl-11'-(2-oxopropyl)-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-3α,8α-二羟基-12,13-环氧单端孢霉-9-烯; 8-羟基二乙酰氧基草镰刀菌烯醇 溶液; 新茄病镰刀菌烯醇 溶液; NEO; 4β,15-Diacetoxy-3α,8α-dihydroxy-12,13-epoxytrichothec-9-ene; 8-Hydroxydiacetoxyscirpenol solution; Neosolaniol solution

登记号

• CAS号: 36519-25-2
• PubChem SID: 24860937; 162251157
• PubChem CID: 16212217

理论计算性质

• Acid pKa: 13.748021
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5570155
• LogD (pH = 7.4): -0.55701566
• Log P: -0.5570155
• 摩尔折射率: 94.5453 cm^3
• 极化性: 37.978043 Å^3
• 极化表面积: 105.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: 2 °C; 35.6 °F

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1648
• 德国WGK号: 2
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11-20/21/22-36
• 安全公开号: 16-26-36/37
• GHS危险品标识: GHS02; GHS06
• GHS警示词: Danger
• GHS危险声明: H225-H302-H312-H319-H331
• GHS警示性声明: P210-P261-P280-P305 + P351 + P338-P311
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2
• 保存温度: -20°C

产品相关信息

• 浓度: 100 μg/mL in acetonitrile
• 级别: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C19H26O8

详细说明

Sigma Aldrich - 34138

General description
Certan Vial