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

• ChemBase ID: 103498
• Molecular Formular: C20H32O5
• Molecular Mass: 352.46508
• Monoisotopic Mass: 352.22497412
• SMILES: CCCCCC(O)/C=C/C1C2CC(OO2)C1C/C=C/CCCC(=O)O
• Canonical SMILES: CCCCCC(/C=C/C1C2OOC(C1C/C=C/CCCC(=O)O)C2)O
• InChI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)
• InChIKey: YIBNHAJFJUQSRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[6-(3-hydroxyoct-1-en-1-yl)-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
• IUPAC Traditional name: 7-[6-(3-hydroxyoct-1-en-1-yl)-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
• Synonyms: Endoperoxide H2; PGH2; Prostaglandin R2; PROSTAGLANDIN H2

Database IDs

• CAS Number: 42935-17-1
• PubChem SID: 162102875
• PubChem CID: 5462209

CALCULATED PROPERTIES

• Acid pKa: 4.355294
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.78395
• LogD (pH = 7.4): 1.0348709
• Log P: 3.9569275
• Molar Refractivity: 98.0419 cm^3
• Polarizability: 38.152634 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -95.4 °C
• Boiling Point: 56.2 °C at 1013 hPa
• Flash Point: < -20 °C (method not disclosed)
• Auto Ignition Point: 540 °C
• Vapor Pressure: 233 hPa at 20 °C
• Vapor Density: 2.0 (air = 1)

Safety Information

• Storage Condition: -70°C
• 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 - 02151968

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