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3012-76-8 molecular structure
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(2E,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: 168129
Molecular Formular: C20H28O3
Molecular Mass: 316.43452
Monoisotopic Mass: 316.20384476
SMILES and InChIs

SMILES:
C1(CCCC2(C1=CC(/C(=C/C=C/C(=C/C(=O)O)/C)/C)O2)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-JUPVTLSTSA-N

Cite this record

CBID:168129 http://www.chembase.cn/molecule-168129.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E,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
(2E,4E,6E)-7-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-3-methylocta-2,4,6-trienoic acid
Synonyms
(2E,4E,6E)-7-(2,4,5,6,7,7a-Hexahydro-4,4,7a-trimethyl-2-benzofuranyl)-3-methyl-2,4,6-octatrienoic Acid
5,8-Epoxy-5,8-dihydroretinoic Acid
5,8-Monoepoxyretinoic Acid
all-trans 5,8-Epoxy Retinoic Acid(Mixture of Diastereomers)
CAS Number
3012-76-8
PubChem SID
162262261
PubChem CID
5364256

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E589805 external link Add to cart
PubChem 5364256 external link
Data Source Data ID Price
TRC
E589805 external link Add to cart Please log in.
Data Source Data ID
PubChem 5364256 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
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
154-156°C expand Show data source
Storage Condition
Amber Vial, -86°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E589805 external link
A metabolite of all-trans Retinoic acid (R250200).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Idres, N., et al.: Cancer Res., 61, 700 (2001)
  • • Taimi, M., et al.: J. Biol. Chem., 279, 77 (2001)
  • • Vermot, J., et al.: Science, 308, 563 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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