3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R)-3-[4-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(4-methylphenyl)-3-oxobutan-2-yl]-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal

C70H117IO11Si3 — CID 159965673

About 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R)-3-[4-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(4-methylphenyl)-3-oxobutan-2-yl]-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal

3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R)-3-[4-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(4-methylphenyl)-3-oxobutan-2-yl]-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal (PubChem CID 159965673) has the molecular formula C70H117IO11Si3 and a molecular weight of 1345.86 g/mol. Its IUPAC name is 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R)-3-[4-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(4-methylphenyl)-3-oxobutan-2-yl]-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal.

Molecular Properties

• Compound Name: 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R)-3-[4-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(4-methylphenyl)-3-oxobutan-2-yl]-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal
• PubChem CID: 159965673
• Molecular Formula: C70H117IO11Si3
• Molecular Weight: 1345.86 g/mol
• Exact Mass: 1344.69
• IUPAC Name: 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R)-3-[4-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(4-methylphenyl)-3-oxobutan-2-yl]-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal
• SMILES: C=C1C[C@H](CCC=O)OC1CC[C@H]1C[C@@H](C)C(=C)C(C[C@@H]2OC(C[C@H]3CCC(C)(C)O3)[C@H](C)[C@H]2C(Cc2ccc(C)cc2)C(=O)C[C@H]2CC[C@@H]3O[C@@H]([C@H](/C=C/I)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]3O2)O1
• InChI: InChI=1S/C70H117IO11Si3/c1-44-25-27-49(28-26-44)40-54(62-48(5)59(42-53-33-35-70(15,16)79-53)77-61(62)43-60-47(4)45(2)38-51(75-60)29-31-56-46(3)39-50(74-56)24-23-37-72)55(73)41-52-30-32-57-63(76-52)65(81-84(19,20)68(9,10)11)66(82-85(21,22)69(12,13)14)64(78-57)58(34-36-71)80-83(17,18)67(6,7)8/h25-28,34,36-37,45,48,50-54,56-66H,3-4,23-24,29-33,35,38-43H2,1-2,5-22H3/b36-34+/t45-,48+,50+,51+,52-,53-,54?,56?,57+,58+,59?,60?,61+,62+,63+,64+,65+,66-/m1/s1
• InChIKey: YRNZXDUKYFVWDD-CMEPEBIPSA-N
• XLogP: 17.13
• TPSA: 117.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1345.86
LogP ≤ 5	17.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R)-3-[4-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(4-methylphenyl)-3-oxobutan-2-yl]-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-4-methyloxolan-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,3S,4R)-3-[4-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(4-methylphenyl)-3-oxobutan-2-yl]-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal (CID 159965673) is 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R)-3-[4-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(4-methylphenyl)-3-oxobutan-2-yl]-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-4-methyloxolan-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,3S,4R)-3-[4-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(4-methylphenyl)-3-oxobutan-2-yl]-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-4-methyloxolan-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,3S,4R)-3-[4-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(4-methylphenyl)-3-oxobutan-2-yl]-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-4-methyloxolan-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]2OC(C[C@H]3CCC(C)(C)O3)[C@H](C)[C@H]2C(Cc2ccc(C)cc2)C(=O)C[C@H]2CC[C@@H]3O[C@@H]([C@H](/C=C/I)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]3O2)O1.

What is the InChIKey of 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R)-3-[4-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(4-methylphenyl)-3-oxobutan-2-yl]-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal?

The InChIKey is YRNZXDUKYFVWDD-CMEPEBIPSA-N. The full InChI is InChI=1S/C70H117IO11Si3/c1-44-25-27-49(28-26-44)40-54(62-48(5)59(42-53-33-35-70(15,16)79-53)77-61(62)43-60-47(4)45(2)38-51(75-60)29-31-56-46(3)39-50(74-56)24-23-37-72)55(73)41-52-30-32-57-63(76-52)65(81-84(19,20)68(9,10)11)66(82-85(21,22)69(12,13)14)64(78-57)58(34-36-71)80-83(17,18)67(6,7)8/h25-28,34,36-37,45,48,50-54,56-66H,3-4,23-24,29-33,35,38-43H2,1-2,5-22H3/b36-34+/t45-,48+,50+,51+,52-,53-,54?,56?,57+,58+,59?,60?,61+,62+,63+,64+,65+,66-/m1/s1.

What are the key properties of 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R)-3-[4-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(4-methylphenyl)-3-oxobutan-2-yl]-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal?

3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R)-3-[4-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(4-methylphenyl)-3-oxobutan-2-yl]-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal has a molecular weight of 1345.86 g/mol, XLogP of 17.13, 24 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,3S,4R)-3-[4-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(4-methylphenyl)-3-oxobutan-2-yl]-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal is sourced from PubChem (CID 159965673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).