[(2S,3S,4S,5S,6R)-3,4-dimethyl-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-2-yl]methanol

C22H44O3Si2 — CID 90365497

IUPAC[(2S,3S,4S,5S,6R)-3,4-dimethyl-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-2-yl]methanol
SMILESCC(C)[Si](O[C@H]1[C@@H](C)[C@H](C)[C@@H](CO)O[C@@H]1C#C[Si](C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C22H44O3Si2/c1-15(2)27(16(3)4,17(5)6)25-22-19(8)18(7)21(14-23)24-20(22)12-13-26(9,10)11/h15-23H,14H2,1-11H3/t18-,19-,20+,21+,22-/m0/s1
InChIKeyMPLNTWFOUPKSLK-ITBHCLRTSA-N
MW412.76 g/mol
LogP5.46
Rot. Bonds6

About [(2S,3S,4S,5S,6R)-3,4-dimethyl-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-2-yl]methanol

[(2S,3S,4S,5S,6R)-3,4-dimethyl-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-2-yl]methanol (PubChem CID 90365497) has the molecular formula C22H44O3Si2 and a molecular weight of 412.76 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-3,4-dimethyl-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6R)-3,4-dimethyl-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-2-yl]methanol
PubChem CID90365497
Molecular FormulaC22H44O3Si2
Molecular Weight412.76 g/mol
Exact Mass412.28
IUPAC Name[(2S,3S,4S,5S,6R)-3,4-dimethyl-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-2-yl]methanol
SMILESCC(C)[Si](O[C@H]1[C@@H](C)[C@H](C)[C@@H](CO)O[C@@H]1C#C[Si](C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C22H44O3Si2/c1-15(2)27(16(3)4,17(5)6)25-22-19(8)18(7)21(14-23)24-20(22)12-13-26(9,10)11/h15-23H,14H2,1-11H3/t18-,19-,20+,21+,22-/m0/s1
InChIKeyMPLNTWFOUPKSLK-ITBHCLRTSA-N
XLogP5.46
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.76
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6R)-3,4-dimethyl-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-2-yl]methanol?
The IUPAC name of [(2S,3S,4S,5S,6R)-3,4-dimethyl-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-2-yl]methanol (CID 90365497) is [(2S,3S,4S,5S,6R)-3,4-dimethyl-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-2-yl]methanol.
What is the SMILES notation for [(2S,3S,4S,5S,6R)-3,4-dimethyl-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-2-yl]methanol?
The canonical SMILES for [(2S,3S,4S,5S,6R)-3,4-dimethyl-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-2-yl]methanol is CC(C)[Si](O[C@H]1[C@@H](C)[C@H](C)[C@@H](CO)O[C@@H]1C#C[Si](C)(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(2S,3S,4S,5S,6R)-3,4-dimethyl-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-2-yl]methanol?
The InChIKey is MPLNTWFOUPKSLK-ITBHCLRTSA-N. The full InChI is InChI=1S/C22H44O3Si2/c1-15(2)27(16(3)4,17(5)6)25-22-19(8)18(7)21(14-23)24-20(22)12-13-26(9,10)11/h15-23H,14H2,1-11H3/t18-,19-,20+,21+,22-/m0/s1.
What are the key properties of [(2S,3S,4S,5S,6R)-3,4-dimethyl-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-2-yl]methanol?
[(2S,3S,4S,5S,6R)-3,4-dimethyl-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-2-yl]methanol has a molecular weight of 412.76 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6R)-3,4-dimethyl-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-2-yl]methanol is sourced from PubChem (CID 90365497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).