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

C35H47IO14Si — CID 23257327

About [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-5-(2-iodoethynyl)-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-iodoethynyl)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate (PubChem CID 23257327) has the molecular formula C35H47IO14Si and a molecular weight of 846.74 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-5-(2-iodoethynyl)-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-iodoethynyl)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate
• PubChem CID: 23257327
• Molecular Formula: C35H47IO14Si
• Molecular Weight: 846.74 g/mol
• Exact Mass: 846.18
• IUPAC Name: [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-5-(2-iodoethynyl)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate
• SMILES: 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#CI
• InChI: InChI=1S/C35H47IO14Si/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
• InChIKey: RBVXXFPYKUCCPH-SWAWESQSSA-N
• XLogP: 2.06
• TPSA: 152.74 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.74
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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': 'iodine', 'substructure': 'N/A'}

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-iodoethynyl)-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-iodoethynyl)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate (CID 23257327) is [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-5-(2-iodoethynyl)-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-iodoethynyl)-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-iodoethynyl)-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#CI.

What is the InChIKey of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-5-(2-iodoethynyl)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]buta-1,3-diynyl]-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl acetate?

The InChIKey is RBVXXFPYKUCCPH-SWAWESQSSA-N. The full InChI is InChI=1S/C35H47IO14Si/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-iodoethynyl)-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-iodoethynyl)-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 846.74 g/mol, XLogP of 2.06, 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-iodoethynyl)-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 23257327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).