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31835-06-0 molecular structure
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(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl decanoate

ChemBase ID: 105532
Molecular Formular: C22H40O12
Molecular Mass: 496.5458
Monoisotopic Mass: 496.25197672
SMILES and InChIs

SMILES:
CCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@]1(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO
Canonical SMILES:
CCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@H](O[C@@]1(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CO
InChI:
InChI=1S/C22H40O12/c1-2-3-4-5-6-7-8-9-15(26)32-20-17(28)14(11-24)33-22(20,12-25)34-21-19(30)18(29)16(27)13(10-23)31-21/h13-14,16-21,23-25,27-30H,2-12H2,1H3/t13-,14-,16-,17-,18+,19-,20+,21-,22+/m1/s1
InChIKey:
OXTQCKINYRBPJS-LUQRLMJOSA-N

Cite this record

CBID:105532 http://www.chembase.cn/molecule-105532.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl decanoate
IUPAC Traditional name
(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl decanoate
Synonyms
Capric Acid sucrose ester
SUCROSE MONOCAPRATE
CAS Number
31835-06-0
EC Number
250-828-3
PubChem SID
162092591
PubChem CID
21124776

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
MP Biomedicals
02191142 external link Add to cart Please log in.
Data Source Data ID
PubChem 21124776 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.112626  H Acceptors 11 
H Donor LogD (pH = 5.5) -0.27519315 
LogD (pH = 7.4) -0.27520147  Log P -0.27519307 
Molar Refractivity 114.7595 cm3 Polarizability 47.28864 Å3
Polar Surface Area 195.6 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
Purity
~95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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