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64044-51-5 molecular structure
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2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol hydrate

ChemBase ID: 172163
Molecular Formular: C12H24O12
Molecular Mass: 360.31176
Monoisotopic Mass: 360.12677621
SMILES and InChIs

SMILES:
C1(C(C(C(OC1CO)OC1C(C(C(OC1CO)O)O)O)O)O)O.O
Canonical SMILES:
OCC1OC(O)C(C(C1OC1OC(CO)C(C(C1O)O)O)O)O.O
InChI:
InChI=1S/C12H22O11.H2O/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17;/h3-20H,1-2H2;1H2
InChIKey:
WSVLPVUVIUVCRA-UHFFFAOYSA-N

Cite this record

CBID:172163 http://www.chembase.cn/molecule-172163.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol hydrate
IUPAC Traditional name
cellulose hydrate
Synonyms
Gal1-b-4Glc
D-Lactose Monohydrate
CAS Number
64044-51-5
PubChem SID
164228073
PubChem CID
522113

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC L114000 external link Add to cart
PubChem 522113 external link
Data Source Data ID Price
TRC
L114000 external link Add to cart Please log in.
Data Source Data ID
PubChem 522113 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.2543745  H Acceptors 11 
H Donor LogD (pH = 5.5) -4.703376 
LogD (pH = 7.4) -4.7034354  Log P -4.703375 
Molar Refractivity 68.3367 cm3 Polarizability 28.969793 Å3
Polar Surface Area 189.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
218-220°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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