7-[3-(3-hydroxyoct-1-en-1-yl)-5-oxabicyclo[2.1.1]hexan-2-yl]hept-5-enoic acid

• ChemBase ID: 103352
• Molecular Formular: C20H32O4
• Molecular Mass: 336.46568
• Monoisotopic Mass: 336.2300595
• SMILES: CCCCCC(O)/C=C/C1C2CC(O2)C1C/C=C/CCCC(=O)O
• Canonical SMILES: CCCCCC(/C=C/C1C2CC(C1C/C=C/CCCC(=O)O)O2)O
• InChI: InChI=1S/C20H32O4/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)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: TVXGQRHTUVWFOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(3-hydroxyoct-1-en-1-yl)-5-oxabicyclo[2.1.1]hexan-2-yl]hept-5-enoic acid
• IUPAC Traditional name: 7-[3-(3-hydroxyoct-1-en-1-yl)-5-oxabicyclo[2.1.1]hexan-2-yl]hept-5-enoic acid
• Synonyms: CTA₂; (±)CARBOCYCLIC THROMBOXANE A2

Database IDs

• CAS Number: 74034-56-3
• PubChem SID: 162091295
• PubChem CID: 71299694

CALCULATED PROPERTIES

• Acid pKa: 4.355294
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5997803
• LogD (pH = 7.4): 0.8507013
• Log P: 3.772758
• Molar Refractivity: 96.9606 cm^3
• Polarizability: 37.447433 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02151446

Supplied as 50 μg/ml in ethanol.