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147027-09-6 molecular structure
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(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl (2R,5R)-5-(acetyloxy)-1,3-oxathiolane-2-carboxylate

ChemBase ID: 172655
Molecular Formular: C16H26O5S
Molecular Mass: 330.43964
Monoisotopic Mass: 330.15009493
SMILES and InChIs

SMILES:
S1C[C@@H](O[C@H]1C(=O)O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C)OC(=O)C
Canonical SMILES:
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@H]1SC[C@@H](O1)OC(=O)C)C(C)C
InChI:
InChI=1S/C16H26O5S/c1-9(2)12-6-5-10(3)7-13(12)20-15(18)16-21-14(8-22-16)19-11(4)17/h9-10,12-14,16H,5-8H2,1-4H3/t10-,12+,13-,14-,16-/m1/s1
InChIKey:
JYUPOLQFLIRYEQ-PBEGBBSFSA-N

Cite this record

CBID:172655 http://www.chembase.cn/molecule-172655.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl (2R,5R)-5-(acetyloxy)-1,3-oxathiolane-2-carboxylate
IUPAC Traditional name
(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl (2R,5R)-5-(acetyloxy)-1,3-oxathiolane-2-carboxylate
Synonyms
(2R,5R)-L-Menthol-5-(acetyloxy)-1,3-oxathiolane-2-carboxylate
(2R,5R)-5-(Acetyloxy)-1,3-oxathiolane-2-carboxylic Acid (1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl Ester
CAS Number
147027-09-6
PubChem SID
164228565
PubChem CID
9996763

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M219010 external link Add to cart
PubChem 9996763 external link
Data Source Data ID Price
TRC
M219010 external link Add to cart Please log in.
Data Source Data ID
PubChem 9996763 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4903495  LogD (pH = 7.4) 3.4903495 
Log P 3.4903495  Molar Refractivity 83.5526 cm3
Polarizability 34.08927 Å3 Polar Surface Area 61.83 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
Apperance
White Solid expand Show data source
Melting Point
97-99°C expand Show data source
Storage Condition
-20°C Freezer 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 - M219010 external link
An intermediate for the preparation of Lamivudine and Emtricitabine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Chang, C., et al.: J. Biol. Chem., 267, 13938 (1992)
  • • Jeong, L., et al.: J. Med. Chem., 36, 181 (1993).
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PATENTS

PATENTS

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INTERNET

INTERNET

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