3-[(2S,3R,4S,4aS,6R)-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-[(2S,3S,4R,5R)-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]-1-phenylpropan-2-ol

C68H117IO11Si3 — CID 160653436

About 3-[(2S,3R,4S,4aS,6R)-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-[(2S,3S,4R,5R)-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]-1-phenylpropan-2-ol

3-[(2S,3R,4S,4aS,6R)-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-[(2S,3S,4R,5R)-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]-1-phenylpropan-2-ol (PubChem CID 160653436) has the molecular formula C68H117IO11Si3 and a molecular weight of 1321.83 g/mol. Its IUPAC name is 3-[(2S,3R,4S,4aS,6R)-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-[(2S,3S,4R,5R)-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]-1-phenylpropan-2-ol.

Molecular Properties

• Compound Name: 3-[(2S,3R,4S,4aS,6R)-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-[(2S,3S,4R,5R)-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]-1-phenylpropan-2-ol
• PubChem CID: 160653436
• Molecular Formula: C68H117IO11Si3
• Molecular Weight: 1321.83 g/mol
• Exact Mass: 1320.69
• IUPAC Name: 3-[(2S,3R,4S,4aS,6R)-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-[(2S,3S,4R,5R)-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]-1-phenylpropan-2-ol
• SMILES: C=C1C[C@H](CCCO)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C[C@@H]2O[C@H](C[C@H]3CCC(C)(C)O3)[C@H](C)[C@H]2C(c2ccccc2)C(O)C[C@H]2CCC3O[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/C68H117IO11Si3/c1-43-38-49(29-31-53-44(2)39-48(72-53)28-25-37-70)73-57(45(43)3)42-58-59(46(4)56(75-58)41-51-33-35-68(14,15)77-51)60(47-26-23-22-24-27-47)52(71)40-50-30-32-54-61(74-50)63(79-82(18,19)66(8,9)10)64(80-83(20,21)67(11,12)13)62(76-54)55(34-36-69)78-81(16,17)65(5,6)7/h22-24,26-27,34,36,43,46,48-64,70-71H,2-3,25,28-33,35,37-42H2,1,4-21H3/b36-34+/t43-,46+,48+,49+,50-,51-,52?,53+,54?,55+,56-,57-,58+,59-,60?,61+,62+,63+,64-/m1/s1
• InChIKey: MKCAJJDCJJJDAE-PRAZEUDASA-N
• XLogP: 16.33
• TPSA: 123.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1321.83
LogP ≤ 5	16.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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,3R,4S,4aS,6R)-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-[(2S,3S,4R,5R)-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]-1-phenylpropan-2-ol?

The IUPAC name of 3-[(2S,3R,4S,4aS,6R)-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-[(2S,3S,4R,5R)-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]-1-phenylpropan-2-ol (CID 160653436) is 3-[(2S,3R,4S,4aS,6R)-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-[(2S,3S,4R,5R)-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]-1-phenylpropan-2-ol.

What is the SMILES notation for 3-[(2S,3R,4S,4aS,6R)-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-[(2S,3S,4R,5R)-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]-1-phenylpropan-2-ol?

The canonical SMILES for 3-[(2S,3R,4S,4aS,6R)-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-[(2S,3S,4R,5R)-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]-1-phenylpropan-2-ol is C=C1C[C@H](CCCO)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C[C@@H]2O[C@H](C[C@H]3CCC(C)(C)O3)[C@H](C)[C@H]2C(c2ccccc2)C(O)C[C@H]2CCC3O[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,3R,4S,4aS,6R)-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-[(2S,3S,4R,5R)-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]-1-phenylpropan-2-ol?

The InChIKey is MKCAJJDCJJJDAE-PRAZEUDASA-N. The full InChI is InChI=1S/C68H117IO11Si3/c1-43-38-49(29-31-53-44(2)39-48(72-53)28-25-37-70)73-57(45(43)3)42-58-59(46(4)56(75-58)41-51-33-35-68(14,15)77-51)60(47-26-23-22-24-27-47)52(71)40-50-30-32-54-61(74-50)63(79-82(18,19)66(8,9)10)64(80-83(20,21)67(11,12)13)62(76-54)55(34-36-69)78-81(16,17)65(5,6)7/h22-24,26-27,34,36,43,46,48-64,70-71H,2-3,25,28-33,35,37-42H2,1,4-21H3/b36-34+/t43-,46+,48+,49+,50-,51-,52?,53+,54?,55+,56-,57-,58+,59-,60?,61+,62+,63+,64-/m1/s1.

What are the key properties of 3-[(2S,3R,4S,4aS,6R)-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-[(2S,3S,4R,5R)-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]-1-phenylpropan-2-ol?

3-[(2S,3R,4S,4aS,6R)-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-[(2S,3S,4R,5R)-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]-1-phenylpropan-2-ol has a molecular weight of 1321.83 g/mol, XLogP of 16.33, 23 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3R,4S,4aS,6R)-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-[(2S,3S,4R,5R)-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]-1-phenylpropan-2-ol is sourced from PubChem (CID 160653436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).