ethyl (E)-3-[(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]prop-2-enoate

C69H98O9Si3 — CID 140867316

IUPACethyl (E)-3-[(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]prop-2-enoate
SMILESC=C1C[C@H](/C=C/C(=O)OCC)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
InChIInChI=1S/C69H98O9Si3/c1-15-71-65(70)42-40-54-46-50(6)59(73-54)41-39-53-45-49(5)51(7)61(74-53)47-64-67(78-79(16-2,17-3)18-4)52(8)66-63(75-64)48-62(77-81(69(12,13)14,57-35-27-21-28-36-57)58-37-29-22-30-38-58)60(76-66)43-44-72-80(68(9,10)11,55-31-23-19-24-32-55)56-33-25-20-26-34-56/h19-38,40,42,49,52-54,59-64,66-67H,6-7,15-18,39,41,43-48H2,1-5,8-14H3/b42-40+/t49-,52+,53+,54+,59+,60-,61-,62-,63+,64+,66+,67-/m1/s1
InChIKeyQDIZOLGRXXTCAB-IIVDSVEOSA-N
MW1155.79 g/mol
LogP13.20
Rot. Bonds23

About ethyl (E)-3-[(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]prop-2-enoate

ethyl (E)-3-[(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]prop-2-enoate (PubChem CID 140867316) has the molecular formula C69H98O9Si3 and a molecular weight of 1155.79 g/mol. Its IUPAC name is ethyl (E)-3-[(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]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(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]prop-2-enoate
PubChem CID140867316
Molecular FormulaC69H98O9Si3
Molecular Weight1155.79 g/mol
Exact Mass1154.65
IUPAC Nameethyl (E)-3-[(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]prop-2-enoate
SMILESC=C1C[C@H](/C=C/C(=O)OCC)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
InChIInChI=1S/C69H98O9Si3/c1-15-71-65(70)42-40-54-46-50(6)59(73-54)41-39-53-45-49(5)51(7)61(74-53)47-64-67(78-79(16-2,17-3)18-4)52(8)66-63(75-64)48-62(77-81(69(12,13)14,57-35-27-21-28-36-57)58-37-29-22-30-38-58)60(76-66)43-44-72-80(68(9,10)11,55-31-23-19-24-32-55)56-33-25-20-26-34-56/h19-38,40,42,49,52-54,59-64,66-67H,6-7,15-18,39,41,43-48H2,1-5,8-14H3/b42-40+/t49-,52+,53+,54+,59+,60-,61-,62-,63+,64+,66+,67-/m1/s1
InChIKeyQDIZOLGRXXTCAB-IIVDSVEOSA-N
XLogP13.20
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001155.79
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze ethyl (E)-3-[(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]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(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]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(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]prop-2-enoate (CID 140867316) is ethyl (E)-3-[(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]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(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]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(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]prop-2-enoate is C=C1C[C@H](/C=C/C(=O)OCC)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 ethyl (E)-3-[(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]prop-2-enoate?
The InChIKey is QDIZOLGRXXTCAB-IIVDSVEOSA-N. The full InChI is InChI=1S/C69H98O9Si3/c1-15-71-65(70)42-40-54-46-50(6)59(73-54)41-39-53-45-49(5)51(7)61(74-53)47-64-67(78-79(16-2,17-3)18-4)52(8)66-63(75-64)48-62(77-81(69(12,13)14,57-35-27-21-28-36-57)58-37-29-22-30-38-58)60(76-66)43-44-72-80(68(9,10)11,55-31-23-19-24-32-55)56-33-25-20-26-34-56/h19-38,40,42,49,52-54,59-64,66-67H,6-7,15-18,39,41,43-48H2,1-5,8-14H3/b42-40+/t49-,52+,53+,54+,59+,60-,61-,62-,63+,64+,66+,67-/m1/s1.
What are the key properties of ethyl (E)-3-[(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]prop-2-enoate?
ethyl (E)-3-[(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]prop-2-enoate has a molecular weight of 1155.79 g/mol, XLogP of 13.20, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(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]prop-2-enoate is sourced from PubChem (CID 140867316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).