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585-91-1 molecular structure
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(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-3,4,5-triol

ChemBase ID: 133237
Molecular Formular: C12H22O11
Molecular Mass: 342.29648
Monoisotopic Mass: 342.11621152
SMILES and InChIs

SMILES:
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O
Canonical SMILES:
OC[C@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/m1/s1
InChIKey:
HDTRYLNUVZCQOY-BTLHAWITSA-N

Cite this record

CBID:133237 http://www.chembase.cn/molecule-133237.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-3,4,5-triol
IUPAC Traditional name
α,β-trehalose
Synonyms
α-D-Glucopyranosyl β-D-glucopyranoside
Neotrehalose
α,β-Trehalose
CAS Number
585-91-1
MDL Number
MFCD00792716
PubChem SID
162227514
24899880
PubChem CID
10871590

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 10871590 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.905896  H Acceptors 11 
H Donor LogD (pH = 5.5) -4.703375 
LogD (pH = 7.4) -4.703388  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

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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