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13443-46-4 molecular structure
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(2S,3R,4R,5S)-1,2,4,5,6-pentakis(acetyloxy)hexan-3-yl acetate

ChemBase ID: 135461
Molecular Formular: C18H26O12
Molecular Mass: 434.39184
Monoisotopic Mass: 434.14242627
SMILES and InChIs

SMILES:
CC(=O)OC[C@@H]([C@H]([C@@H]([C@H](COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)O[C@@H]([C@@H]([C@@H](OC(=O)C)COC(=O)C)OC(=O)C)[C@@H](OC(=O)C)COC(=O)C
InChI:
InChI=1S/C18H26O12/c1-9(19)25-7-15(27-11(3)21)17(29-13(5)23)18(30-14(6)24)16(28-12(4)22)8-26-10(2)20/h15-18H,7-8H2,1-6H3/t15-,16-,17+,18+/m0/s1
InChIKey:
NJVBTKVPPOFGAT-WNRNVDISSA-N

Cite this record

CBID:135461 http://www.chembase.cn/molecule-135461.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4R,5S)-1,2,4,5,6-pentakis(acetyloxy)hexan-3-yl acetate
IUPAC Traditional name
(2S,3R,4R,5S)-1,2,4,5,6-pentakis(acetyloxy)hexan-3-yl acetate
Synonyms
L-Iditol hexaacetate
L-艾杜醇六乙酸酯
CAS Number
13443-46-4
MDL Number
MFCD00064442
PubChem SID
162229735
PubChem CID
13393019

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
302287 external link Add to cart Please log in.
Data Source Data ID
PubChem 13393019 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0832664  LogD (pH = 7.4) -1.0832664 
Log P -1.0832664  Molar Refractivity 93.3126 cm3
Polarizability 38.90281 Å3 Polar Surface Area 157.8 Å2
Rotatable Bonds 17  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C18H26O12 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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