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42935-17-1 molecular structure
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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 and InChIs

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

Cite this record

CBID:103498 http://www.chembase.cn/molecule-103498.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
42935-17-1
PubChem SID
162102875
PubChem CID
5462209

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02151968 external link Add to cart Please log in.
Data Source Data ID
PubChem 5462209 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.355294  H Acceptors
H Donor LogD (pH = 5.5) 2.78395 
LogD (pH = 7.4) 1.0348709  Log P 3.9569275 
Molar Refractivity 98.0419 cm3 Polarizability 38.152634 Å3
Polar Surface Area 75.99 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-95.4 °C expand Show data source
Boiling Point
56.2 °C at 1013 hPa expand Show data source
Flash Point
< -20 °C (method not disclosed) expand Show data source
Auto Ignition Point
540 °C expand Show data source
Vapor Pressure
233 hPa at 20 °C expand Show data source
Vapor Density
2.0 (air = 1) expand Show data source
Storage Condition
-70°C expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1090 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
3 expand Show data source
Packing Group
II expand Show data source
Australian Hazchem
2YE expand Show data source
Risk Statements
R:11-36-66-67 expand Show data source
Safety Statements
S:9-16-26 expand Show data source
EU Classification
F1 expand Show data source
EU Hazard Identification Number
3B expand Show data source
Emergency Response Guidebook(ERG) Number
127 expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02151968 external link
Supplied in a 50 µg/ml pentane, ethyl acetate, HOAc 1% solution Synthetic

REFERENCES

REFERENCES

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PATENTS

PATENTS

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