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642-00-2 molecular structure
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(2R,3R,4R,5R)-1,2,4,5,6-pentakis(acetyloxy)hexan-3-yl acetate

ChemBase ID: 109563
Molecular Formular: C18H26O12
Molecular Mass: 434.39184
Monoisotopic Mass: 434.14242627
SMILES and InChIs

SMILES:
CC(=O)OC[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](COC(=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-/m1/s1
InChIKey:
NJVBTKVPPOFGAT-BRSBDYLESA-N

Cite this record

CBID:109563 http://www.chembase.cn/molecule-109563.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4R,5R)-1,2,4,5,6-pentakis(acetyloxy)hexan-3-yl acetate
IUPAC Traditional name
(2R,3R,4R,5R)-1,2,4,5,6-pentakis(acetyloxy)hexan-3-yl acetate
Synonyms
HEXA-O-ACETYL-D-MANNITOL
D-Mannitol hexaacetate
Hexa-O-acetyl-D-mannitol
六乙酸甘露醇酯
甘露醇六乙酸酯
CAS Number
642-00-2
MDL Number
MFCD00067461
Beilstein Number
1730438
PubChem SID
162095268
PubChem CID
10288072

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10288072 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

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
122-124 °C expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥96.0% (TLC) expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C18H26O12 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05211612 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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