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13039-39-9 molecular structure
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[(3S,4S,6R)-6-{[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl octanoate

ChemBase ID: 175790
Molecular Formular: C20H36O12
Molecular Mass: 468.49264
Monoisotopic Mass: 468.22067659
SMILES and InChIs

SMILES:
[C@@H]1([C@@H](C([C@H](OC1COC(=O)CCCCCCC)O[C@]1(C([C@@H]([C@H](O1)CO)O)O)CO)O)O)O
Canonical SMILES:
CCCCCCCC(=O)OCC1O[C@H](O[C@]2(CO)O[C@@H]([C@H](C2O)O)CO)C([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-14(24)16(26)17(27)19(30-12)32-20(10-22)18(28)15(25)11(8-21)31-20/h11-12,14-19,21-22,24-28H,2-10H2,1H3/t11-,12?,14-,15+,16+,17?,18?,19-,20+/m1/s1
InChIKey:
WSRKPJOHKUHAFB-FHVXDEKHSA-N

Cite this record

CBID:175790 http://www.chembase.cn/molecule-175790.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3S,4S,6R)-6-{[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl octanoate
IUPAC Traditional name
[(3S,4S,6R)-6-{[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl octanoate
Synonyms
β-D-Fructofuranosyl α-D-Glucopyranoside 6-Octanoate
6-Octanoyl Sucrose
CAS Number
13039-39-9
PubChem SID
164231700
PubChem CID
71751287

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC O238580 external link Add to cart
PubChem 71751287 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71751287 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.841965  H Acceptors 11 
H Donor LogD (pH = 5.5) -1.1643306 
LogD (pH = 7.4) -1.1643461  Log P -1.1643304 
Molar Refractivity 105.5575 cm3 Polarizability 43.656715 Å3
Polar Surface Area 195.6 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - O238580 external link
Monoesters of sucrose and fatty acids become furthermore of primary interest owing to their surfactant properties.

REFERENCES

REFERENCES

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  • • Mollee, H., et al.: J. Pharm. Sci., 90, 588 (2001)
  • • Ferrer, M., et al.: Langmuir, 18, 667 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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