Home > Compound List > Compound details
87-89-8 molecular structure
click picture or here to close

(1S,2r,4S)-cyclohexane-1,2,3,4,5,6-hexol

ChemBase ID: 171643
Molecular Formular: C6H12O6
Molecular Mass: 180.15588
Monoisotopic Mass: 180.0633881
SMILES and InChIs

SMILES:
C1([C@@H]([C@H](C([C@H](C1O)O)O)O)O)O
Canonical SMILES:
OC1C(O)[C@H](O)[C@H](C([C@H]1O)O)O
InChI:
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2+,3?,4?,5+,6?/m0/s1
InChIKey:
CDAISMWEOUEBRE-QEZGZAACSA-N

Cite this record

CBID:171643 http://www.chembase.cn/molecule-171643.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2r,4S)-cyclohexane-1,2,3,4,5,6-hexol
IUPAC Traditional name
(1S,2r,4S)-cyclohexane-1,2,3,4,5,6-hexol
Synonyms
Cyclohexitol
Dambose
Inosital
Inosite
Inositene
Inositina
Inositol
MI
Mesoinosit
Mesoinosite
Mesoinositol
Mesol
Mesovit
Myoinosite
Myoinositol
Nucite
Phaseomannite
Phaseomannitol
Scyllite
cis-1,2,3,5-trans-4,6-Cyclohexanehexol
i-Inositol
myo-Inositol
Scyllitol
Cocositol
Quercinitol
1,3,5/2,4,6-Hexahydroxycyclohexane
scyllo-Cyclohexanehexol
AZD 103
scyllo-Inositol
CAS Number
87-89-8
488-59-5
PubChem SID
164227553
PubChem CID
892

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 892 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.285498  H Acceptors
H Donor LogD (pH = 5.5) -3.7820098 
LogD (pH = 7.4) -3.7820153  Log P -3.7820096 
Molar Refractivity 35.775 cm3 Polarizability 15.092376 Å3
Polar Surface Area 121.38 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Sil. Sol. Water expand Show data source
Water expand Show data source
Apperance
White Crystalline Solid expand Show data source
White Solid expand Show data source
Melting Point
219-221°C expand Show data source
348.5-350°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Refrigerator 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 - I666050 external link
scyllo-Inositol, acyclohexanehexol derivative used in the treatment of amyotrophic lateral sclerosis. Anti-Alzheimer's agent.
Toronto Research Chemicals - I665995 external link
The structural basis for a number of signaling and secondary messenger molecules including; insulin signal transduction, cytoskeleton assembly, nerve guidance, membrane potentials, serotonin activity and the breaking down of fats and reducing cholesterol.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Fenili, D., et al.: J. Mol. Med., 85, 603 (2001)
  • • Chishti, M., et al.: J. Biol. Chem., 276, 21562 (2001)
  • • Fisher, S., et al.: J. Neurochem., 82, 736 (2001)
  • • McLaurin, J., et al.: Nat. Med., 12, 801 (2001)
  • • Graca, G., et al.: J. Prot. Res., 9, 6016 (2010)
  • • Rovio, S., et al.: Food Chem., 124, 1194 (2010)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle