trimethylsilyl 6-butoxy-3,4,5-tris(trimethylsilyloxy)oxane-2-carboxylate

C22H50O7Si4 — CID 91752365

IUPACtrimethylsilyl 6-butoxy-3,4,5-tris(trimethylsilyloxy)oxane-2-carboxylate
SMILESCCCCOC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C
InChIInChI=1S/C22H50O7Si4/c1-14-15-16-24-22-20(28-32(8,9)10)18(27-31(5,6)7)17(26-30(2,3)4)19(25-22)21(23)29-33(11,12)13/h17-20,22H,14-16H2,1-13H3
InChIKeyGMRMNCAZQIACMI-UHFFFAOYSA-N
MW538.98 g/mol
LogP5.57
Rot. Bonds12

About trimethylsilyl 6-butoxy-3,4,5-tris(trimethylsilyloxy)oxane-2-carboxylate

trimethylsilyl 6-butoxy-3,4,5-tris(trimethylsilyloxy)oxane-2-carboxylate (PubChem CID 91752365) has the molecular formula C22H50O7Si4 and a molecular weight of 538.98 g/mol. Its IUPAC name is trimethylsilyl 6-butoxy-3,4,5-tris(trimethylsilyloxy)oxane-2-carboxylate.

Molecular Properties

Compound Nametrimethylsilyl 6-butoxy-3,4,5-tris(trimethylsilyloxy)oxane-2-carboxylate
PubChem CID91752365
Molecular FormulaC22H50O7Si4
Molecular Weight538.98 g/mol
Exact Mass538.26
IUPAC Nametrimethylsilyl 6-butoxy-3,4,5-tris(trimethylsilyloxy)oxane-2-carboxylate
SMILESCCCCOC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C
InChIInChI=1S/C22H50O7Si4/c1-14-15-16-24-22-20(28-32(8,9)10)18(27-31(5,6)7)17(26-30(2,3)4)19(25-22)21(23)29-33(11,12)13/h17-20,22H,14-16H2,1-13H3
InChIKeyGMRMNCAZQIACMI-UHFFFAOYSA-N
XLogP5.57
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.98
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Methyl 1,2,3,4-tetra-O-acetyl-beta-D-glucopyranuronate
CID 95087
(3R,4S,5R,6R)-3,4,5-Tris-trimethylsilanyloxy-6-trimethylsilanyloxymethyl-tetrahydro-pyran-2-on
CID 10994280
Methyl D-glucopyranuronate 1,2,3,4-tetraacetate
CID 11047049
alpha-D-Galactopyranosiduronic acid, methyl methyl ester, triacetate
CID 142031
alpha-D-Glucopyranuronic acid, methyl ester, tetraacetate
CID 226478
3,4,5-Tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one
CID 523407
Methyl 2,3,4-tri-O-acetyl-B-D-glucuronic acid methyl ester
CID 11057163
beta-D-Glucopyranuronic acid, ethyl ester, tetraacetate
CID 90475825
methyl (2S,3S,4S,5R,6S)-3,4,5-trimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane-2-carboxylate
CID 162888423
methyl (2S,3S,4S,5R,6S)-4,5-dimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CID 162892440
methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trimethoxyoxane-2-carboxylate
CID 162913163
Cellobiose octaacetate
CID 104455

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl 6-butoxy-3,4,5-tris(trimethylsilyloxy)oxane-2-carboxylate?
The IUPAC name of trimethylsilyl 6-butoxy-3,4,5-tris(trimethylsilyloxy)oxane-2-carboxylate (CID 91752365) is trimethylsilyl 6-butoxy-3,4,5-tris(trimethylsilyloxy)oxane-2-carboxylate.
What is the SMILES notation for trimethylsilyl 6-butoxy-3,4,5-tris(trimethylsilyloxy)oxane-2-carboxylate?
The canonical SMILES for trimethylsilyl 6-butoxy-3,4,5-tris(trimethylsilyloxy)oxane-2-carboxylate is CCCCOC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C.
What is the InChIKey of trimethylsilyl 6-butoxy-3,4,5-tris(trimethylsilyloxy)oxane-2-carboxylate?
The InChIKey is GMRMNCAZQIACMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H50O7Si4/c1-14-15-16-24-22-20(28-32(8,9)10)18(27-31(5,6)7)17(26-30(2,3)4)19(25-22)21(23)29-33(11,12)13/h17-20,22H,14-16H2,1-13H3.
What are the key properties of trimethylsilyl 6-butoxy-3,4,5-tris(trimethylsilyloxy)oxane-2-carboxylate?
trimethylsilyl 6-butoxy-3,4,5-tris(trimethylsilyloxy)oxane-2-carboxylate has a molecular weight of 538.98 g/mol, XLogP of 5.57, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 6-butoxy-3,4,5-tris(trimethylsilyloxy)oxane-2-carboxylate is sourced from PubChem (CID 91752365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).