[(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[(E,6S)-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate

C₁₀₀H₁₅₈O₁₄Si₆ — CID 153438118

About [(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[(E,6S)-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate

[(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[(E,6S)-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate (PubChem CID 153438118) has the molecular formula C₁₀₀H₁₅₈O₁₄Si₆ and a molecular weight of 1752.87 g/mol. Its IUPAC name is [(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[(E,6S)-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[(E,6S)-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate
• PubChem CID: 153438118
• Molecular Formula: C₁₀₀H₁₅₈O₁₄Si₆
• Molecular Weight: 1752.87 g/mol
• Exact Mass: 1751.03
• IUPAC Name: [(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[(E,6S)-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate
• SMILES: C=CCC[C@@H]1O[C@H]([C@H](/C=C/C(=O)CC[C@H]2CC(=C)[C@H](CC[C@H]3C[C@@H](C)C(=C)[C@@H](C[C@@H]4O[C@H]5C[C@@H](O[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)[C@@H](CCO[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)O[C@H]5[C@H](C)[C@H]4OC(=O)C=C)O3)O2)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C100H158O14Si6/c1-33-35-56-82-92(112-116(27,28)96(10,11)12)94(114-118(31,32)98(16,17)18)93(113-117(29,30)97(13,14)15)91(108-82)83(110-115(25,26)95(7,8)9)61-58-73(101)57-59-74-66-70(4)80(104-74)62-60-75-65-69(3)71(5)84(105-75)67-86-90(109-88(102)34-2)72(6)89-87(106-86)68-85(111-120(100(22,23)24,78-52-44-38-45-53-78)79-54-46-39-47-55-79)81(107-89)63-64-103-119(99(19,20)21,76-48-40-36-41-49-76)77-50-42-37-43-51-77/h33-34,36-55,58,61,69,72,74-75,80-87,89-94H,1-2,4-5,35,56-57,59-60,62-68H2,3,6-32H3/b61-58+/t69-,72+,74+,75+,80+,81-,82+,83+,84-,85-,86+,87+,89+,90-,91-,92+,93-,94+/m1/s1
• InChIKey: GENGVJOLZDSCGE-CDPWNHOVSA-N
• XLogP: 21.99
• TPSA: 144.90 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1752.87
LogP ≤ 5	21.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[(E,6S)-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate?

The IUPAC name of [(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[(E,6S)-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate (CID 153438118) is [(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[(E,6S)-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate.

What is the SMILES notation for [(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[(E,6S)-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate?

The canonical SMILES for [(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[(E,6S)-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate is C=CCC[C@@H]1O[C@H]([C@H](/C=C/C(=O)CC[C@H]2CC(=C)[C@H](CC[C@H]3C[C@@H](C)C(=C)[C@@H](C[C@@H]4O[C@H]5C[C@@H](O[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)[C@@H](CCO[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)O[C@H]5[C@H](C)[C@H]4OC(=O)C=C)O3)O2)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[(E,6S)-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate?

The InChIKey is GENGVJOLZDSCGE-CDPWNHOVSA-N. The full InChI is InChI=1S/C100H158O14Si6/c1-33-35-56-82-92(112-116(27,28)96(10,11)12)94(114-118(31,32)98(16,17)18)93(113-117(29,30)97(13,14)15)91(108-82)83(110-115(25,26)95(7,8)9)61-58-73(101)57-59-74-66-70(4)80(104-74)62-60-75-65-69(3)71(5)84(105-75)67-86-90(109-88(102)34-2)72(6)89-87(106-86)68-85(111-120(100(22,23)24,78-52-44-38-45-53-78)79-54-46-39-47-55-79)81(107-89)63-64-103-119(99(19,20)21,76-48-40-36-41-49-76)77-50-42-37-43-51-77/h33-34,36-55,58,61,69,72,74-75,80-87,89-94H,1-2,4-5,35,56-57,59-60,62-68H2,3,6-32H3/b61-58+/t69-,72+,74+,75+,80+,81-,82+,83+,84-,85-,86+,87+,89+,90-,91-,92+,93-,94+/m1/s1.

What are the key properties of [(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[(E,6S)-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate?

[(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[(E,6S)-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate has a molecular weight of 1752.87 g/mol, XLogP of 21.99, 34 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[(E,6S)-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate is sourced from PubChem (CID 153438118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153438118 — identifiers, structure, computed properties (public domain)

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