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104873-71-4 molecular structure
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dispiro[cyclohexane-1,5'-[4,6,10,12]tetraoxatricyclo[7.3.0.03,7]dodecane-11',1''-cyclohexane]-2',8'-diol

ChemBase ID: 162255
Molecular Formular: C18H28O6
Molecular Mass: 340.41132
Monoisotopic Mass: 340.18858862
SMILES and InChIs

SMILES:
C12C(C(O)C3C(C1O)OC1(O3)CCCCC1)OC1(O2)CCCCC1
Canonical SMILES:
OC1C2OC3(OC2C(C2C1OC1(O2)CCCCC1)O)CCCCC3
InChI:
InChI=1S/C18H28O6/c19-11-13-14(22-17(21-13)7-3-1-4-8-17)12(20)16-15(11)23-18(24-16)9-5-2-6-10-18/h11-16,19-20H,1-10H2
InChIKey:
LJLFYCLESOMKAW-UHFFFAOYSA-N

Cite this record

CBID:162255 http://www.chembase.cn/molecule-162255.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dispiro[cyclohexane-1,5'-[4,6,10,12]tetraoxatricyclo[7.3.0.03,7]dodecane-11',1''-cyclohexane]-2',8'-diol
IUPAC Traditional name
dispiro[cyclohexane-1,5'-[4,6,10,12]tetraoxatricyclo[7.3.0.03,7]dodecane-11',1''-cyclohexane]-2',8'-diol
Synonyms
1,2:4,5-Di-O-cyclohexylidene-D,L-myo-inositol
1,2:4,5-Biscyclohexylidene DL-myo-Inositol
CAS Number
104873-71-4
PubChem SID
162256390
PubChem CID
3249464

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B423250 external link Add to cart
PubChem 3249464 external link
Data Source Data ID Price
TRC
B423250 external link Add to cart Please log in.
Data Source Data ID
PubChem 3249464 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.729139  H Acceptors
H Donor LogD (pH = 5.5) 2.1320176 
LogD (pH = 7.4) 2.1320155  Log P 2.1320176 
Molar Refractivity 83.6618 cm3 Polarizability 34.338818 Å3
Polar Surface Area 77.38 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
DMF expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
168-172°C expand Show data source
Storage Condition
-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 - B423250 external link
Intermediate in the synthesis of phosphonate derivatives of myo-inositol for use in biochemical studies of inositol-binding proteins.

REFERENCES

REFERENCES

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  • • Fauroux, C., et al.: J. Med. Chem., 45, 1363 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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