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112018-12-9 molecular structure
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(2Z,4E,6E)-7-(4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-3-methylocta-2,4,6-trienoic acid

ChemBase ID: 168131
Molecular Formular: C20H28O3
Molecular Mass: 316.43452
Monoisotopic Mass: 316.20384476
SMILES and InChIs

SMILES:
C1CCC2(C(=CC(/C(=C/C=C/C(=C\C(=O)O)/C)/C)O2)C1(C)C)C
Canonical SMILES:
OC(=O)/C=C(\C=C\C=C(\C1C=C2C(O1)(C)CCCC2(C)C)/C)/C
InChI:
InChI=1S/C20H28O3/c1-14(12-18(21)22)8-6-9-15(2)16-13-17-19(3,4)10-7-11-20(17,5)23-16/h6,8-9,12-13,16H,7,10-11H2,1-5H3,(H,21,22)/b8-6+,14-12-,15-9+
InChIKey:
QDOSIDVGVRAXSE-DYIZZJGFSA-N

Cite this record

CBID:168131 http://www.chembase.cn/molecule-168131.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z,4E,6E)-7-(4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-3-methylocta-2,4,6-trienoic acid
IUPAC Traditional name
(2Z,4E,6E)-7-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-3-methylocta-2,4,6-trienoic acid
Synonyms
(2Z,4E,6E)-7-(2,4,5,6,7,7a-Hexahydro-4,4,7a-trimethyl-2-benzofuranyl)-3-methyl-2,4,6-octatrienoic Acid
13-cis-5,8-Epoxy-5,8-dihydroretinoic Acid
5,8-Epoxy-13-cis Retinoic Acid(Mixture of Diastereomers)
CAS Number
112018-12-9
PubChem SID
162262263
PubChem CID
71316382

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E589820 external link Add to cart
PubChem 71316382 external link
Data Source Data ID Price
TRC
E589820 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316382 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.64343  H Acceptors
H Donor LogD (pH = 5.5) 3.357271 
LogD (pH = 7.4) 1.5798651  Log P 4.2694936 
Molar Refractivity 96.3973 cm3 Polarizability 36.347374 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
186-188°C expand Show data source
Storage Condition
Amber Vial, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E589820 external link
A metabolite of 13-cis-Retinoic Acid (R250000).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Samokyszyn, V., et al.: J. Biol. Chem., 262, 14119 (1987)
  • • Oldfield, N., et al.: Drug Metabol. Dispos., 18, 1105 (1987)
  • • Samokyszyn, V., et al.: Chem. Res. Toxicol., 10, 795 (1987)
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PATENTS

PATENTS

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INTERNET

INTERNET

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