3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-[(1R)-3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,2S)-4-iodobut-3-en-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal

C61H99IO11SSi2 — CID 58351188

IUPAC3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-[(1R)-3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,2S)-4-iodobut-3-en-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal
SMILESC=C1C[C@H](CCC=O)OC1CC[C@H]1C[C@@H](C)C(=C)C(C[C@@H]2O[C@H](C[C@H](C)CC)[C@H](C)C2C(C(=O)C[C@H]2CC[C@@H]3O[C@@H]([C@@H](C)/C=C/I)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O2)S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C61H99IO11SSi2/c1-18-38(2)33-51-43(7)54(53(70-51)37-52-42(6)40(4)34-45(68-52)26-28-49-41(5)35-44(67-49)23-22-32-63)59(74(65,66)47-24-20-19-21-25-47)48(64)36-46-27-29-50-56(69-46)58(73-76(16,17)61(11,12)13)57(55(71-50)39(3)30-31-62)72-75(14,15)60(8,9)10/h19-21,24-25,30-32,38-40,43-46,49-59H,5-6,18,22-23,26-29,33-37H2,1-4,7-17H3/b31-30+/t38-,39+,40-,43+,44+,45+,46-,49?,50+,51-,52?,53+,54?,55+,56+,57-,58+,59?/m1/s1
InChIKeyLMQDFPLTSJIIAG-ZMOFVJSRSA-N
MW1223.59 g/mol
LogP14.14
Rot. Bonds23

About 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-[(1R)-3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,2S)-4-iodobut-3-en-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal

3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-[(1R)-3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,2S)-4-iodobut-3-en-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal (PubChem CID 58351188) has the molecular formula C61H99IO11SSi2 and a molecular weight of 1223.59 g/mol. Its IUPAC name is 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-[(1R)-3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,2S)-4-iodobut-3-en-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal.

Molecular Properties

Compound Name3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-[(1R)-3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,2S)-4-iodobut-3-en-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal
PubChem CID58351188
Molecular FormulaC61H99IO11SSi2
Molecular Weight1223.59 g/mol
Exact Mass1222.55
IUPAC Name3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-[(1R)-3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,2S)-4-iodobut-3-en-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal
SMILESC=C1C[C@H](CCC=O)OC1CC[C@H]1C[C@@H](C)C(=C)C(C[C@@H]2O[C@H](C[C@H](C)CC)[C@H](C)C2C(C(=O)C[C@H]2CC[C@@H]3O[C@@H]([C@@H](C)/C=C/I)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O2)S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C61H99IO11SSi2/c1-18-38(2)33-51-43(7)54(53(70-51)37-52-42(6)40(4)34-45(68-52)26-28-49-41(5)35-44(67-49)23-22-32-63)59(74(65,66)47-24-20-19-21-25-47)48(64)36-46-27-29-50-56(69-46)58(73-76(16,17)61(11,12)13)57(55(71-50)39(3)30-31-62)72-75(14,15)60(8,9)10/h19-21,24-25,30-32,38-40,43-46,49-59H,5-6,18,22-23,26-29,33-37H2,1-4,7-17H3/b31-30+/t38-,39+,40-,43+,44+,45+,46-,49?,50+,51-,52?,53+,54?,55+,56+,57-,58+,59?/m1/s1
InChIKeyLMQDFPLTSJIIAG-ZMOFVJSRSA-N
XLogP14.14
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001223.59
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-[(1R)-3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,2S)-4-iodobut-3-en-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-[(1R)-3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,2S)-4-iodobut-3-en-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal?
The IUPAC name of 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-[(1R)-3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,2S)-4-iodobut-3-en-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal (CID 58351188) is 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-[(1R)-3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,2S)-4-iodobut-3-en-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal.
What is the SMILES notation for 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-[(1R)-3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,2S)-4-iodobut-3-en-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal?
The canonical SMILES for 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-[(1R)-3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,2S)-4-iodobut-3-en-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal is C=C1C[C@H](CCC=O)OC1CC[C@H]1C[C@@H](C)C(=C)C(C[C@@H]2O[C@H](C[C@H](C)CC)[C@H](C)C2C(C(=O)C[C@H]2CC[C@@H]3O[C@@H]([C@@H](C)/C=C/I)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O2)S(=O)(=O)c2ccccc2)O1.
What is the InChIKey of 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-[(1R)-3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,2S)-4-iodobut-3-en-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal?
The InChIKey is LMQDFPLTSJIIAG-ZMOFVJSRSA-N. The full InChI is InChI=1S/C61H99IO11SSi2/c1-18-38(2)33-51-43(7)54(53(70-51)37-52-42(6)40(4)34-45(68-52)26-28-49-41(5)35-44(67-49)23-22-32-63)59(74(65,66)47-24-20-19-21-25-47)48(64)36-46-27-29-50-56(69-46)58(73-76(16,17)61(11,12)13)57(55(71-50)39(3)30-31-62)72-75(14,15)60(8,9)10/h19-21,24-25,30-32,38-40,43-46,49-59H,5-6,18,22-23,26-29,33-37H2,1-4,7-17H3/b31-30+/t38-,39+,40-,43+,44+,45+,46-,49?,50+,51-,52?,53+,54?,55+,56+,57-,58+,59?/m1/s1.
What are the key properties of 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-[(1R)-3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,2S)-4-iodobut-3-en-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal?
3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-[(1R)-3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,2S)-4-iodobut-3-en-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal has a molecular weight of 1223.59 g/mol, XLogP of 14.14, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-[(1R)-3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,2S)-4-iodobut-3-en-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal is sourced from PubChem (CID 58351188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).