lithium;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-benzyl-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propoxy-triethylsilane;butane;methyl (2S)-2-[(2S,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-2-phenylacetate;methyl carbonochloridate;bis(sulfur dioxide)

C100H174ClLiO18S2Si4 — CID 161021512

About lithium;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-benzyl-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propoxy-triethylsilane;butane;methyl (2S)-2-[(2S,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-2-phenylacetate;methyl carbonochloridate;bis(sulfur dioxide)

lithium;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-benzyl-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propoxy-triethylsilane;butane;methyl (2S)-2-[(2S,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-2-phenylacetate;methyl carbonochloridate;bis(sulfur dioxide) (PubChem CID 161021512) has the molecular formula C100H174ClLiO18S2Si4 and a molecular weight of 1883.35 g/mol. Its IUPAC name is lithium;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-benzyl-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propoxy-triethylsilane;butane;methyl (2S)-2-[(2S,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-2-phenylacetate;methyl carbonochloridate;bis(sulfur dioxide).

Molecular Properties

• Compound Name: lithium;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-benzyl-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propoxy-triethylsilane;butane;methyl (2S)-2-[(2S,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-2-phenylacetate;methyl carbonochloridate;bis(sulfur dioxide)
• PubChem CID: 161021512
• Molecular Formula: C100H174ClLiO18S2Si4
• Molecular Weight: 1883.35 g/mol
• Exact Mass: 1881.11
• IUPAC Name: lithium;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-benzyl-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propoxy-triethylsilane;butane;methyl (2S)-2-[(2S,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-2-phenylacetate;methyl carbonochloridate;bis(sulfur dioxide)
• SMILES: C=C1C[C@H](CCCO[Si](CC)(CC)CC)OC1CC[C@H]1C[C@@H](C)C(=C)C(C[C@@H]2O[C@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@H](C)C2C(C(=O)OC)c2ccccc2)O1.C=C1C[C@H](CCCO[Si](CC)(CC)CC)OC1CC[C@H]1C[C@@H](C)C(=C)C(C[C@@H]2O[C@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@H](C)C2Cc2ccccc2)O1.COC(=O)Cl.O=S=O.O=S=O.[CH2-]CCC.[Li+]
• InChI: InChI=1S/C48H82O7Si2.C46H80O5Si2.C4H9.C2H3ClO2.Li.2O2S/c1-15-57(16-2,17-3)51-27-21-24-39-30-35(6)41(53-39)26-25-40-29-34(5)36(7)43(54-40)31-44-45(46(47(49)50-12)38-22-19-18-20-23-38)37(8)42(55-44)28-33(4)32-52-56(13,14)48(9,10)11;1-14-53(15-2,16-3)47-26-20-23-39-29-35(6)42(49-39)25-24-40-28-34(5)36(7)44(50-40)31-45-41(30-38-21-18-17-19-22-38)37(8)43(51-45)27-33(4)32-48-52(12,13)46(9,10)11;1-3-4-2;1-5-2(3)4;;2*1-3-2/h18-20,22-23,33-34,37,39-46H,6-7,15-17,21,24-32H2,1-5,8-14H3;17-19,21-22,33-34,37,39-45H,6-7,14-16,20,23-32H2,1-5,8-13H3;1,3-4H2,2H3;1H3;;;/q;;-1;;+1;;/t33-,34+,37-,39-,40-,41?,42+,43?,44-,45?,46?;33-,34+,37+,39-,40-,41?,42?,43+,44?,45-;;;;;/m00...../s1
• InChIKey: JUQVROJUVSBQCT-MYDWSVRRSA-N
• XLogP: 22.66
• TPSA: 213.18 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1883.35
LogP ≤ 5	22.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-benzyl-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propoxy-triethylsilane;butane;methyl (2S)-2-[(2S,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-2-phenylacetate;methyl carbonochloridate;bis(sulfur dioxide)?

The IUPAC name of lithium;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-benzyl-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propoxy-triethylsilane;butane;methyl (2S)-2-[(2S,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-2-phenylacetate;methyl carbonochloridate;bis(sulfur dioxide) (CID 161021512) is lithium;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-benzyl-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propoxy-triethylsilane;butane;methyl (2S)-2-[(2S,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-2-phenylacetate;methyl carbonochloridate;bis(sulfur dioxide).

What is the SMILES notation for lithium;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-benzyl-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propoxy-triethylsilane;butane;methyl (2S)-2-[(2S,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-2-phenylacetate;methyl carbonochloridate;bis(sulfur dioxide)?

The canonical SMILES for lithium;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-benzyl-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propoxy-triethylsilane;butane;methyl (2S)-2-[(2S,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-2-phenylacetate;methyl carbonochloridate;bis(sulfur dioxide) is C=C1C[C@H](CCCO[Si](CC)(CC)CC)OC1CC[C@H]1C[C@@H](C)C(=C)C(C[C@@H]2O[C@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@H](C)C2C(C(=O)OC)c2ccccc2)O1.C=C1C[C@H](CCCO[Si](CC)(CC)CC)OC1CC[C@H]1C[C@@H](C)C(=C)C(C[C@@H]2O[C@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@H](C)C2Cc2ccccc2)O1.COC(=O)Cl.O=S=O.O=S=O.[CH2-]CCC.[Li+].

What is the InChIKey of lithium;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-benzyl-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propoxy-triethylsilane;butane;methyl (2S)-2-[(2S,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-2-phenylacetate;methyl carbonochloridate;bis(sulfur dioxide)?

The InChIKey is JUQVROJUVSBQCT-MYDWSVRRSA-N. The full InChI is InChI=1S/C48H82O7Si2.C46H80O5Si2.C4H9.C2H3ClO2.Li.2O2S/c1-15-57(16-2,17-3)51-27-21-24-39-30-35(6)41(53-39)26-25-40-29-34(5)36(7)43(54-40)31-44-45(46(47(49)50-12)38-22-19-18-20-23-38)37(8)42(55-44)28-33(4)32-52-56(13,14)48(9,10)11;1-14-53(15-2,16-3)47-26-20-23-39-29-35(6)42(49-39)25-24-40-28-34(5)36(7)44(50-40)31-45-41(30-38-21-18-17-19-22-38)37(8)43(51-45)27-33(4)32-48-52(12,13)46(9,10)11;1-3-4-2;1-5-2(3)4;;2*1-3-2/h18-20,22-23,33-34,37,39-46H,6-7,15-17,21,24-32H2,1-5,8-14H3;17-19,21-22,33-34,37,39-45H,6-7,14-16,20,23-32H2,1-5,8-13H3;1,3-4H2,2H3;1H3;;;/q;;-1;;+1;;/t33-,34+,37-,39-,40-,41?,42+,43?,44-,45?,46?;33-,34+,37+,39-,40-,41?,42?,43+,44?,45-;;;;;/m00...../s1.

What are the key properties of lithium;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-benzyl-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propoxy-triethylsilane;butane;methyl (2S)-2-[(2S,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-2-phenylacetate;methyl carbonochloridate;bis(sulfur dioxide)?

lithium;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-benzyl-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propoxy-triethylsilane;butane;methyl (2S)-2-[(2S,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-2-phenylacetate;methyl carbonochloridate;bis(sulfur dioxide) has a molecular weight of 1883.35 g/mol, XLogP of 22.66, 42 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-benzyl-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propoxy-triethylsilane;butane;methyl (2S)-2-[(2S,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-2-phenylacetate;methyl carbonochloridate;bis(sulfur dioxide) is sourced from PubChem (CID 161021512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).