[(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate

C70H102O9Si3 — CID 140867313

About [(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 140867313) has the molecular formula C70H102O9Si3 and a molecular weight of 1171.83 g/mol. Its IUPAC name is [(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 140867313
• Molecular Formula: C70H102O9Si3
• Molecular Weight: 1171.83 g/mol
• Exact Mass: 1170.68
• IUPAC Name: [(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: C=C1C[C@H](COC(=O)C(C)(C)C)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C[C@@H]2O[C@H]3C[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@H]3[C@H](C)[C@H]2O[Si](CC)(CC)CC)O1
• InChI: InChI=1S/C70H102O9Si3/c1-17-80(18-2,19-3)79-66-52(7)65-63(76-64(66)46-61-51(6)49(4)44-53(74-61)40-41-59-50(5)45-54(75-59)48-72-67(71)68(8,9)10)47-62(78-82(70(14,15)16,57-36-28-22-29-37-57)58-38-30-23-31-39-58)60(77-65)42-43-73-81(69(11,12)13,55-32-24-20-25-33-55)56-34-26-21-27-35-56/h20-39,49,52-54,59-66H,5-6,17-19,40-48H2,1-4,7-16H3/t49-,52+,53+,54-,59+,60-,61-,62-,63+,64+,65+,66-/m1/s1
• InChIKey: MQQRBVQMYZQJLW-TVIJOKDXSA-N
• XLogP: 13.67
• TPSA: 90.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1171.83
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate (CID 140867313) is [(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate is C=C1C[C@H](COC(=O)C(C)(C)C)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C[C@@H]2O[C@H]3C[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@H]3[C@H](C)[C@H]2O[Si](CC)(CC)CC)O1.

What is the InChIKey of [(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is MQQRBVQMYZQJLW-TVIJOKDXSA-N. The full InChI is InChI=1S/C70H102O9Si3/c1-17-80(18-2,19-3)79-66-52(7)65-63(76-64(66)46-61-51(6)49(4)44-53(74-61)40-41-59-50(5)45-54(75-59)48-72-67(71)68(8,9)10)47-62(78-82(70(14,15)16,57-36-28-22-29-37-57)58-38-30-23-31-39-58)60(77-65)42-43-73-81(69(11,12)13,55-32-24-20-25-33-55)56-34-26-21-27-35-56/h20-39,49,52-54,59-66H,5-6,17-19,40-48H2,1-4,7-16H3/t49-,52+,53+,54-,59+,60-,61-,62-,63+,64+,65+,66-/m1/s1.

What are the key properties of [(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 1171.83 g/mol, XLogP of 13.67, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 140867313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).