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

C35H47BrO14Si — CID 23257292

IUPAC[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-5-(2-bromoethynyl)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate
SMILESCOCOC[C@H]1O[C@H](C#CC#C[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C#C[Si](C)(C)C)O[C@@H]2COC(C)=O)[C@H](OCOC)[C@@H](OCOC)[C@@H]1C#CBr
InChIInChI=1S/C35H47BrO14Si/c1-23(37)44-19-31-26(33(47-24(2)38)35(48-25(3)39)29(50-31)15-17-51(7,8)9)12-10-11-13-28-34(46-22-42-6)32(45-21-41-5)27(14-16-36)30(49-28)18-43-20-40-4/h26-35H,18-22H2,1-9H3/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35+/m1/s1
InChIKeyVWEGVVSVWKDXRJ-SWAWESQSSA-N
MW799.74 g/mol
LogP2.02
Rot. Bonds14

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

[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-5-(2-bromoethynyl)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate (PubChem CID 23257292) has the molecular formula C35H47BrO14Si and a molecular weight of 799.74 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-5-(2-bromoethynyl)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-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-[(2R,3R,4S,5R,6S)-5-(2-bromoethynyl)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate
PubChem CID23257292
Molecular FormulaC35H47BrO14Si
Molecular Weight799.74 g/mol
Exact Mass798.19
IUPAC Name[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-5-(2-bromoethynyl)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate
SMILESCOCOC[C@H]1O[C@H](C#CC#C[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C#C[Si](C)(C)C)O[C@@H]2COC(C)=O)[C@H](OCOC)[C@@H](OCOC)[C@@H]1C#CBr
InChIInChI=1S/C35H47BrO14Si/c1-23(37)44-19-31-26(33(47-24(2)38)35(48-25(3)39)29(50-31)15-17-51(7,8)9)12-10-11-13-28-34(46-22-42-6)32(45-21-41-5)27(14-16-36)30(49-28)18-43-20-40-4/h26-35H,18-22H2,1-9H3/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35+/m1/s1
InChIKeyVWEGVVSVWKDXRJ-SWAWESQSSA-N
XLogP2.02
TPSA152.74 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.74
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-5-(2-bromoethynyl)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-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-[(2R,3R,4S,5R,6S)-5-(2-bromoethynyl)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate (CID 23257292) is [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-5-(2-bromoethynyl)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-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-[(2R,3R,4S,5R,6S)-5-(2-bromoethynyl)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-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-[(2R,3R,4S,5R,6S)-5-(2-bromoethynyl)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate is COCOC[C@H]1O[C@H](C#CC#C[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C#C[Si](C)(C)C)O[C@@H]2COC(C)=O)[C@H](OCOC)[C@@H](OCOC)[C@@H]1C#CBr.
What is the InChIKey of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-5-(2-bromoethynyl)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate?
The InChIKey is VWEGVVSVWKDXRJ-SWAWESQSSA-N. The full InChI is InChI=1S/C35H47BrO14Si/c1-23(37)44-19-31-26(33(47-24(2)38)35(48-25(3)39)29(50-31)15-17-51(7,8)9)12-10-11-13-28-34(46-22-42-6)32(45-21-41-5)27(14-16-36)30(49-28)18-43-20-40-4/h26-35H,18-22H2,1-9H3/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-5-(2-bromoethynyl)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate?
[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-5-(2-bromoethynyl)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate has a molecular weight of 799.74 g/mol, XLogP of 2.02, 14 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-[(2R,3R,4S,5R,6S)-5-(2-bromoethynyl)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 23257292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).