[(2S,3R,4S,5R,6S)-5-ethynyl-4-(methoxymethoxy)-2-[4-[(2S,3R,4S,5R,6S)-4-(methoxymethoxy)-2-(methoxymethoxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-3-yl]buta-1,3-diynyl]-6-(methoxymethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane

C49H86O12Si3 — CID 10996643

IUPAC[(2S,3R,4S,5R,6S)-5-ethynyl-4-(methoxymethoxy)-2-[4-[(2S,3R,4S,5R,6S)-4-(methoxymethoxy)-2-(methoxymethoxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-3-yl]buta-1,3-diynyl]-6-(methoxymethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane
SMILESC#C[C@H]1[C@H](OCOC)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C#CC#CC2[C@@H](COCOC)O[C@@H](C#C[Si](C)(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]2OCOC)O[C@@H]1COCOC
InChIInChI=1S/C49H86O12Si3/c1-21-40-44(28-54-30-50-14)58-42(48(46(40)56-32-52-16)60-63(34(2)3,35(4)5)36(6)7)25-23-22-24-41-45(29-55-31-51-15)59-43(26-27-62(18,19)20)49(47(41)57-33-53-17)61-64(37(8)9,38(10)11)39(12)13/h1,34-49H,28-33H2,2-20H3/t40-,41?,42+,43+,44-,45-,46+,47+,48+,49+/m1/s1
InChIKeyGTFSFGJBDARQQZ-TVEFSNIUSA-N
MW951.47 g/mol
LogP8.61
Rot. Bonds24

About [(2S,3R,4S,5R,6S)-5-ethynyl-4-(methoxymethoxy)-2-[4-[(2S,3R,4S,5R,6S)-4-(methoxymethoxy)-2-(methoxymethoxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-3-yl]buta-1,3-diynyl]-6-(methoxymethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane

[(2S,3R,4S,5R,6S)-5-ethynyl-4-(methoxymethoxy)-2-[4-[(2S,3R,4S,5R,6S)-4-(methoxymethoxy)-2-(methoxymethoxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-3-yl]buta-1,3-diynyl]-6-(methoxymethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane (PubChem CID 10996643) has the molecular formula C49H86O12Si3 and a molecular weight of 951.47 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6S)-5-ethynyl-4-(methoxymethoxy)-2-[4-[(2S,3R,4S,5R,6S)-4-(methoxymethoxy)-2-(methoxymethoxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-3-yl]buta-1,3-diynyl]-6-(methoxymethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6S)-5-ethynyl-4-(methoxymethoxy)-2-[4-[(2S,3R,4S,5R,6S)-4-(methoxymethoxy)-2-(methoxymethoxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-3-yl]buta-1,3-diynyl]-6-(methoxymethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane
PubChem CID10996643
Molecular FormulaC49H86O12Si3
Molecular Weight951.47 g/mol
Exact Mass950.54
IUPAC Name[(2S,3R,4S,5R,6S)-5-ethynyl-4-(methoxymethoxy)-2-[4-[(2S,3R,4S,5R,6S)-4-(methoxymethoxy)-2-(methoxymethoxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-3-yl]buta-1,3-diynyl]-6-(methoxymethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane
SMILESC#C[C@H]1[C@H](OCOC)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C#CC#CC2[C@@H](COCOC)O[C@@H](C#C[Si](C)(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]2OCOC)O[C@@H]1COCOC
InChIInChI=1S/C49H86O12Si3/c1-21-40-44(28-54-30-50-14)58-42(48(46(40)56-32-52-16)60-63(34(2)3,35(4)5)36(6)7)25-23-22-24-41-45(29-55-31-51-15)59-43(26-27-62(18,19)20)49(47(41)57-33-53-17)61-64(37(8)9,38(10)11)39(12)13/h1,34-49H,28-33H2,2-20H3/t40-,41?,42+,43+,44-,45-,46+,47+,48+,49+/m1/s1
InChIKeyGTFSFGJBDARQQZ-TVEFSNIUSA-N
XLogP8.61
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.47
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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,6S)-5-ethynyl-4-(methoxymethoxy)-2-[4-[(2S,3R,4S,5R,6S)-4-(methoxymethoxy)-2-(methoxymethoxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-3-yl]buta-1,3-diynyl]-6-(methoxymethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6S)-5-ethynyl-4-(methoxymethoxy)-2-[4-[(2S,3R,4S,5R,6S)-4-(methoxymethoxy)-2-(methoxymethoxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-3-yl]buta-1,3-diynyl]-6-(methoxymethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(2S,3R,4S,5R,6S)-5-ethynyl-4-(methoxymethoxy)-2-[4-[(2S,3R,4S,5R,6S)-4-(methoxymethoxy)-2-(methoxymethoxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-3-yl]buta-1,3-diynyl]-6-(methoxymethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane (CID 10996643) is [(2S,3R,4S,5R,6S)-5-ethynyl-4-(methoxymethoxy)-2-[4-[(2S,3R,4S,5R,6S)-4-(methoxymethoxy)-2-(methoxymethoxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-3-yl]buta-1,3-diynyl]-6-(methoxymethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(2S,3R,4S,5R,6S)-5-ethynyl-4-(methoxymethoxy)-2-[4-[(2S,3R,4S,5R,6S)-4-(methoxymethoxy)-2-(methoxymethoxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-3-yl]buta-1,3-diynyl]-6-(methoxymethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(2S,3R,4S,5R,6S)-5-ethynyl-4-(methoxymethoxy)-2-[4-[(2S,3R,4S,5R,6S)-4-(methoxymethoxy)-2-(methoxymethoxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-3-yl]buta-1,3-diynyl]-6-(methoxymethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane is C#C[C@H]1[C@H](OCOC)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C#CC#CC2[C@@H](COCOC)O[C@@H](C#C[Si](C)(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]2OCOC)O[C@@H]1COCOC.
What is the InChIKey of [(2S,3R,4S,5R,6S)-5-ethynyl-4-(methoxymethoxy)-2-[4-[(2S,3R,4S,5R,6S)-4-(methoxymethoxy)-2-(methoxymethoxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-3-yl]buta-1,3-diynyl]-6-(methoxymethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is GTFSFGJBDARQQZ-TVEFSNIUSA-N. The full InChI is InChI=1S/C49H86O12Si3/c1-21-40-44(28-54-30-50-14)58-42(48(46(40)56-32-52-16)60-63(34(2)3,35(4)5)36(6)7)25-23-22-24-41-45(29-55-31-51-15)59-43(26-27-62(18,19)20)49(47(41)57-33-53-17)61-64(37(8)9,38(10)11)39(12)13/h1,34-49H,28-33H2,2-20H3/t40-,41?,42+,43+,44-,45-,46+,47+,48+,49+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6S)-5-ethynyl-4-(methoxymethoxy)-2-[4-[(2S,3R,4S,5R,6S)-4-(methoxymethoxy)-2-(methoxymethoxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-3-yl]buta-1,3-diynyl]-6-(methoxymethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane?
[(2S,3R,4S,5R,6S)-5-ethynyl-4-(methoxymethoxy)-2-[4-[(2S,3R,4S,5R,6S)-4-(methoxymethoxy)-2-(methoxymethoxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-3-yl]buta-1,3-diynyl]-6-(methoxymethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 951.47 g/mol, XLogP of 8.61, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6S)-5-ethynyl-4-(methoxymethoxy)-2-[4-[(2S,3R,4S,5R,6S)-4-(methoxymethoxy)-2-(methoxymethoxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-3-yl]buta-1,3-diynyl]-6-(methoxymethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 10996643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).