7-[4,6-dihydroxy-2-(3-hydroxyoct-1-en-1-yl)oxan-3-yl]hept-5-enoic acid

• ChemBase ID: 103559
• Molecular Formular: C20H34O6
• Molecular Mass: 370.48036
• Monoisotopic Mass: 370.23553881
• SMILES: CCCCCC(O)/C=C/C1OC(O)CC(O)C1C/C=C/CCCC(=O)O
• Canonical SMILES: CCCCCC(/C=C/C1OC(O)CC(C1C/C=C/CCCC(=O)O)O)O
• InChI: InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)
• InChIKey: XNRNNGPBEPRNAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4,6-dihydroxy-2-(3-hydroxyoct-1-en-1-yl)oxan-3-yl]hept-5-enoic acid
• IUPAC Traditional name: 7-[4,6-dihydroxy-2-(3-hydroxyoct-1-en-1-yl)oxan-3-yl]hept-5-enoic acid
• Synonyms: [5Z,9a,11RS,13E,15S]-9,11,15-Trihydroxythromboxa-5,13-dien-1-oic acid; THROMBOXANE B2

Database IDs

• CAS Number: 54397-85-2
• PubChem SID: 162103300
• PubChem CID: 5942660

CALCULATED PROPERTIES

• Acid pKa: 4.273003
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.6731305
• LogD (pH = 7.4): -0.05950255
• Log P: 2.9229848
• Molar Refractivity: 101.1844 cm^3
• Polarizability: 39.44585 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-96°C

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: >99%

DETAILS

MP Biomedicals - 02152138

White crystalline powder
Purity: >99%