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942043-17-6 molecular structure
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trimethyl({[(2R,3R,4S,5R,6S)-6-[(4-methylphenyl)sulfanyl]-3,4,5-tris[(trimethylsilyl)oxy]oxan-2-yl]methoxy})silane

ChemBase ID: 141409
Molecular Formular: C25H50O5SSi4
Molecular Mass: 575.0685
Monoisotopic Mass: 574.24560183
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C
Canonical SMILES:
Cc1ccc(cc1)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H]([C@@H]([C@H]1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C
InChI:
InChI=1S/C25H50O5SSi4/c1-19-14-16-20(17-15-19)31-25-24(30-35(11,12)13)23(29-34(8,9)10)22(28-33(5,6)7)21(27-25)18-26-32(2,3)4/h14-17,21-25H,18H2,1-13H3/t21-,22-,23+,24-,25+/m1/s1
InChIKey:
FVWMHGKJMGETAM-RXFVIIJJSA-N

Cite this record

CBID:141409 http://www.chembase.cn/molecule-141409.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trimethyl({[(2R,3R,4S,5R,6S)-6-[(4-methylphenyl)sulfanyl]-3,4,5-tris[(trimethylsilyl)oxy]oxan-2-yl]methoxy})silane
IUPAC Traditional name
trimethyl({[(2R,3R,4S,5R,6S)-6-[(4-methylphenyl)sulfanyl]-3,4,5-tris[(trimethylsilyl)oxy]oxan-2-yl]methoxy})silane
Synonyms
p-Tolyl 1-thio-2,3,4,6-tetra-O-(trimethylsilyl)-β-D-glucopyranoside
对甲苯基-1-硫代-2,3,4,6-四-O-(三甲基硅基)-β-D-吡喃葡萄糖苷
CAS Number
942043-17-6
MDL Number
MFCD11045369
PubChem SID
162235643
PubChem CID
44195756

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
689149 external link Add to cart Please log in.
Data Source Data ID
PubChem 44195756 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.711  LogD (pH = 7.4) 8.711 
Log P 8.711  Molar Refractivity 136.2648 cm3
Polarizability 62.762352 Å3 Polar Surface Area 46.15 Å2
Rotatable Bonds 11  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
Storage Temperature
2-8°C expand Show data source
Purity
≥96.5% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C25H50O5SSi4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 689149 external link
Packaging
100, 500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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