7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid

• ChemBase编号: 153684
• 分子式: C20H34O6
• 平均质量: 370.48036
• 单一同位素质量: 370.23553881
• SMILES: CCCCC[C@@H](C=C[C@H]1[C@H]2C[C@@H]([C@@H]1CCCCCCC(=O)O)OO2)OO
• Canonical SMILES: CCCCC[C@@H](C=C[C@H]1[C@@H]2OO[C@H]([C@@H]1CCCCCCC(=O)O)C2)OO
• InChI: InChI=1S/C20H34O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h12-13,15-19,23H,2-11,14H2,1H3,(H,21,22)/t15-,16+,17+,18-,19+/m0/s1
• InChIKey: QXCRWNZYEVOQMB-BRIYLRKRSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
• IUPAC传统名: 7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
• 别名: 15-Hydroperoxyprostaglandin R1; 8,11-Epidioxy-15-hydroperoxy-(9α,11α, 13E,15)-prost-13-ene-1-oic acid; PGG1; Prostaglandin G1

登记号

• CAS号: 52162-11-5
• EC号: 200-662-2
• MDL号: MFCD04974503
• PubChem SID: 162247823
• PubChem CID: 71311715

理论计算性质

• Acid pKa: 4.4051266
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.6413295
• LogD (pH = 7.4): 1.8841186
• Log P: 4.7681847
• 摩尔折射率: 98.2755 cm^3
• 极化性: 39.11424 Å^3
• 极化表面积: 85.22 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: acetone solution
• 闪点: 1.4 °F; -17 °C

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1090
• 德国WGK号: 1
• 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: 11-36-66-67
• 安全公开号: 9-16-26
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H319-H336
• GHS警示性声明: P210-P261-P305 + P351 + P338
• 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 1090 3/PG 2
• 欧盟补充危害声明: Repeated exposure may cause skin dryness or cracking.
• 保存温度: -70°C

产品相关信息

• 纯度: >95% (HPLC)
• 运输包装: dry ice
• Empirical Formula (Hill Notation): C20H34O6

详细说明

Sigma Aldrich - P7617

Application
Used in studies of prostacylcin synthetase