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1254-38-2 molecular structure
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(1R,2R,3S,4S,5S,6s)-2,3,4,5,6-pentakis(acetyloxy)cyclohexyl acetate

ChemBase ID: 171644
Molecular Formular: C18H24O12
Molecular Mass: 432.37596
Monoisotopic Mass: 432.12677621
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C18H24O12/c1-7(19)25-13-14(26-8(2)20)16(28-10(4)22)18(30-12(6)24)17(29-11(5)23)15(13)27-9(3)21/h13-18H,1-6H3/t13-,14-,15-,16+,17-,18-
InChIKey:
SQUHHTBVTRBESD-HYRJJDCZSA-N

Cite this record

CBID:171644 http://www.chembase.cn/molecule-171644.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,3S,4S,5S,6s)-2,3,4,5,6-pentakis(acetyloxy)cyclohexyl acetate
IUPAC Traditional name
(1R,2R,3S,4S,5S,6s)-2,3,4,5,6-pentakis(acetyloxy)cyclohexyl acetate
Synonyms
myo-Inositol 1,2,3,4,5,6-Hexaacetate
1,2,3,4,5,6-Hexa-O-acetyl-myo-inositol
Hexa-O-acetyl-myo-inositol
Hexakis-O-acetyl-myo-inositol
Mesoinositol Hexaacetate
myo-Inositol Hexaacetate
CAS Number
1254-38-2
PubChem SID
164227554
PubChem CID
228282

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC I666000 external link Add to cart
PubChem 228282 external link
Data Source Data ID Price
TRC
I666000 external link Add to cart Please log in.
Data Source Data ID
PubChem 228282 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1352572  LogD (pH = 7.4) -1.1352572 
Log P -1.1352572  Molar Refractivity 90.684 cm3
Polarizability 38.208813 Å3 Polar Surface Area 157.8 Å2
Rotatable Bonds 12  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
Off-White Solid expand Show data source
Melting Point
214-215°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 - I666000 external link
Inositol derivative.

REFERENCES

REFERENCES

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  • • Parthasarathy, R., et al.: Biochem. J., 235, 313 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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