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1338-43-8 molecular structure
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(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl (9Z)-octadec-9-enoate

ChemBase ID: 287495
Molecular Formular: C24H44O6
Molecular Mass: 428.60256
Monoisotopic Mass: 428.31378913
SMILES and InChIs

SMILES:
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]([C@H]1OC[C@H](O)[C@H]1O)CO
Canonical SMILES:
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]([C@H]1OC[C@@H]([C@H]1O)O)CO
InChI:
InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)30-21(18-25)24-23(28)20(26)19-29-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b10-9-/t20-,21+,23+,24+/m0/s1
InChIKey:
MPZLHRXPRGLWEB-AAZCQSIUSA-N

Cite this record

CBID:287495 http://www.chembase.cn/molecule-287495.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl (9Z)-octadec-9-enoate
IUPAC Traditional name
(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl (9Z)-octadec-9-enoate
Synonyms
(R)-1-((2S,3R,4S)-3,4-Dihydroxytetrahydrofuran-2-yl)-2-hydroxyethyl oleate
CAS Number
1338-43-8
MDL Number
MFCD00064242
PubChem SID
180673026
PubChem CID
10224496

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD151758 Please log in.
Data Source Data ID
PubChem 10224496 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.87396  H Acceptors
H Donor LogD (pH = 5.5) 4.8799543 
LogD (pH = 7.4) 4.879953  Log P 4.8799543 
Molar Refractivity 118.8035 cm3 Polarizability 47.28733 Å3
Polar Surface Area 96.22 Å2 Rotatable Bonds 19 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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