7-[6-(3-hydroperoxyoct-1-en-1-yl)-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

• ChemBase ID: 103497
• Molecular Formular: C20H32O6
• Molecular Mass: 368.46448
• Monoisotopic Mass: 368.21988874
• SMILES: CCCCCC(OO)/C=C/C1C2CC(OO2)C1C/C=C/CCCC(=O)O
• Canonical SMILES: CCCCCC(/C=C/C1C2OOC(C1C/C=C/CCCC(=O)O)C2)OO
• InChI: InChI=1S/C20H32O6/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/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)
• InChIKey: SGUKUZOVHSFKPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[6-(3-hydroperoxyoct-1-en-1-yl)-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
• IUPAC Traditional name: 7-[6-(3-hydroperoxyoct-1-en-1-yl)-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
• Synonyms: PROSTAGLANDIN G2

Database IDs

• CAS Number: 51982-36-6
• PubChem SID: 162090944
• PubChem CID: 5353906

CALCULATED PROPERTIES

• Acid pKa: 4.3552938
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.2332852
• LogD (pH = 7.4): 1.4841852
• Log P: 4.406263
• Molar Refractivity: 99.3921 cm^3
• Polarizability: 38.86798 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: < -20 °C (method not disclosed)
• Auto Ignition Point: 540 °C

Safety Information

• Storage Condition: -70°C, Store Under Nitrogen
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1090
• Hazard Class: 3
• Packing Group: II
• Australian Hazchem: 2YE
• Risk Statements: R:11-36-66-67
• Safety Statements: S:9-16-26
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 127

DETAILS

MP Biomedicals - 02151967

Supplied in a 50 µg/ml hexane, ethyl acetate, HOAc 1% solution
Synthetic