[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate

C38H50O14Si2 — CID 23257289

IUPAC[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#C[Si](C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C#CC#C[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C#C[Si](C)(C)C)O[C@@H]1COC(C)=O
InChIInChI=1S/C38H50O14Si2/c1-23(39)45-21-33-29(35(47-25(3)41)37(49-27(5)43)31(51-33)17-19-53(7,8)9)15-13-14-16-30-34(22-46-24(2)40)52-32(18-20-54(10,11)12)38(50-28(6)44)36(30)48-26(4)42/h29-38H,21-22H2,1-12H3/t29-,30-,31-,32-,33-,34-,35+,36+,37+,38+/m1/s1
InChIKeyAZVQNCMHECIGAA-NOJAZMCSSA-N
MW786.98 g/mol
LogP2.38
Rot. Bonds8

About [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate

[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate (PubChem CID 23257289) has the molecular formula C38H50O14Si2 and a molecular weight of 786.98 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate
PubChem CID23257289
Molecular FormulaC38H50O14Si2
Molecular Weight786.98 g/mol
Exact Mass786.27
IUPAC Name[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#C[Si](C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C#CC#C[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C#C[Si](C)(C)C)O[C@@H]1COC(C)=O
InChIInChI=1S/C38H50O14Si2/c1-23(39)45-21-33-29(35(47-25(3)41)37(49-27(5)43)31(51-33)17-19-53(7,8)9)15-13-14-16-30-34(22-46-24(2)40)52-32(18-20-54(10,11)12)38(50-28(6)44)36(30)48-26(4)42/h29-38H,21-22H2,1-12H3/t29-,30-,31-,32-,33-,34-,35+,36+,37+,38+/m1/s1
InChIKeyAZVQNCMHECIGAA-NOJAZMCSSA-N
XLogP2.38
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.98
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate (CID 23257289) is [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](C#C[Si](C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C#CC#C[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C#C[Si](C)(C)C)O[C@@H]1COC(C)=O.
What is the InChIKey of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate?
The InChIKey is AZVQNCMHECIGAA-NOJAZMCSSA-N. The full InChI is InChI=1S/C38H50O14Si2/c1-23(39)45-21-33-29(35(47-25(3)41)37(49-27(5)43)31(51-33)17-19-53(7,8)9)15-13-14-16-30-34(22-46-24(2)40)52-32(18-20-54(10,11)12)38(50-28(6)44)36(30)48-26(4)42/h29-38H,21-22H2,1-12H3/t29-,30-,31-,32-,33-,34-,35+,36+,37+,38+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate?
[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate has a molecular weight of 786.98 g/mol, XLogP of 2.38, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-trimethylsilylethynyl)oxan-3-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 23257289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).