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268747-51-9 molecular structure
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2-ethyl-2-({3-[({heptacyclopentylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxan-1-yl}oxy)dimethylsilyl]propoxy}methyl)propane-1,3-diol

ChemBase ID: 138552
Molecular Formular: C46H88O16Si9
Molecular Mass: 1149.95082
Monoisotopic Mass: 1148.39957552
SMILES and InChIs

SMILES:
CCC(CO)(CO)COCCC[Si](C)(C)O[Si]12O[Si]3(O[Si]4(O[Si]5(O[Si](O3)(O[Si](O1)(O[Si](O5)(O[Si](O4)(O2)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1
Canonical SMILES:
CCC(COCCC[Si](O[Si]12O[Si]3(O[Si]4(O[Si](O2)(O[Si]2(O[Si](O1)(O[Si](O3)(O[Si](O4)(O2)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)(C)C)(CO)CO
InChI:
InChI=1S/C46H88O16Si9/c1-4-46(36-47,37-48)38-49-34-19-35-63(2,3)50-71-60-68(43-28-13-14-29-43)54-65(40-22-7-8-23-40)51-64(39-20-5-6-21-39)52-66(56-68,41-24-9-10-25-41)58-70(62-71,45-32-17-18-33-45)59-67(53-64,42-26-11-12-27-42)57-69(55-65,61-71)44-30-15-16-31-44/h39-45,47-48H,4-38H2,1-3H3
InChIKey:
FIEUMKYCIRTKJB-UHFFFAOYSA-N

Cite this record

CBID:138552 http://www.chembase.cn/molecule-138552.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethyl-2-({3-[({heptacyclopentylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxan-1-yl}oxy)dimethylsilyl]propoxy}methyl)propane-1,3-diol
IUPAC Traditional name
2-ethyl-2-({3-[({heptacyclopentylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxan-1-yl}oxy)dimethylsilyl]propoxy}methyl)propane-1,3-diol
Synonyms
2-Ethyl-2-[3-[(3,5,7,9,11,13,15-heptacyclopentylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxan-1-yloxy)dimethylsilyl]propoxymethyl]-1,3-propanediol
Diol-POSS®
PSS-[3-(1,3-propanediol-2-ethyl-2-methyloxy]propyldimethylsilyloxy), heptacyclopentyl substituted
2-乙基-2-[3-[(3,5,7,9,11,13,15-七环戊基五环[9.5.1.13,9.15,15.17,13]八硅氧烷-1-基氧基)二甲基硅基]丙氧基甲基]-1,3-丙二醇
二醇-POSS®
PSS-[3-(1,3-丙二醇-2-乙基-2-甲氧基)丙基二甲基硅氧基],七环戊基取代
CAS Number
268747-51-9
MDL Number
MFCD02093702
PubChem SID
162232806
PubChem CID
4112130

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
517100 external link Add to cart Please log in.
Data Source Data ID
PubChem 4112130 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.669052  H Acceptors 16 
H Donor LogD (pH = 5.5) 12.1036 
LogD (pH = 7.4) 12.1036  Log P 12.1036 
Molar Refractivity 230.9694 cm3 Polarizability 114.39689 Å3
Polar Surface Area 169.68 Å2 Rotatable Bonds 18 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
285-290 °C(lit.) expand Show data source
MSDS Link
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
Empirical Formula (Hill Notation)
C46H88O16Si9 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 517100 external link
Legal Information
POSS is a registered trademark of Hybrid Plastics, Inc.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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