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42935-17-1 molecular structure
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7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

ChemBase ID: 153722
Molecular Formular: C20H32O5
Molecular Mass: 352.46508
Monoisotopic Mass: 352.22497412
SMILES and InChIs

SMILES:
CCCCC[C@@H](C=C[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C/CCCC(=O)O)OO2)O
Canonical SMILES:
CCCCC[C@@H](C=C[C@H]1[C@@H]2OO[C@H]([C@@H]1C/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)/t15-,16+,17+,18-,19+/m0/s1
InChIKey:
YIBNHAJFJUQSRA-BRIYLRKRSA-N

Cite this record

CBID:153722 http://www.chembase.cn/molecule-153722.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
IUPAC Traditional name
7-[(1R,4S,5R,6R)-6-[(3S)-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
EC Number
200-662-2
MDL Number
MFCD00036972
PubChem SID
162247861
PubChem CID
71311722

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P7867 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311722 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)
Apperance
acetone solution expand Show data source
Flash Point
1.4 °F expand Show data source
-17 °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
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-36-66-67 expand Show data source
Safety Statements
9-16-26 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H319-H336 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1090 3/PG 2 expand Show data source
Supplemental Hazard Statements
Repeated exposure may cause skin dryness or cracking. expand Show data source
Storage Temperature
-70°C expand Show data source
Purity
≥95% (HPLC) expand Show data source
Shipped in
dry ice expand Show data source
Empirical Formula (Hill Notation)
C20H32O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P7867 external link
Biochem/physiol Actions
Aryl hydrocarbon receptor (AhR) ligand and activator of the AhR signal transduction pathway. Also acts as a modest ligand of the peroxisome proliferator-activated receptor (PPAR-γ).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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