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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
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ChemBase ID:
105532
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Molecular Formular:
C22H40O12
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Molecular Mass:
496.5458
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Monoisotopic Mass:
496.25197672
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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
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Cite this record
CBID:105532 http://www.chembase.cn/molecule-105532.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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Capric Acid sucrose ester
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SUCROSE MONOCAPRATE
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CAS Number
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EC Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.112626
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H Acceptors
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11
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H Donor
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7
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LogD (pH = 5.5)
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-0.27519315
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LogD (pH = 7.4)
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-0.27520147
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Log P
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-0.27519307
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Molar Refractivity
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114.7595 cm3
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Polarizability
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47.28864 Å3
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Polar Surface Area
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195.6 Å2
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Rotatable Bonds
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15
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
Storage Condition
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0°C
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Show
data source
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MSDS Link
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Purity
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~95%
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Show
data source
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Certificate of Analysis
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DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent