(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)-1-[(2S,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol

C61H103IO11SSi2 — CID 58351181

About (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)-1-[(2S,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol

(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)-1-[(2S,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol (PubChem CID 58351181) has the molecular formula C61H103IO11SSi2 and a molecular weight of 1227.63 g/mol. Its IUPAC name is (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)-1-[(2S,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: (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)-1-[(2S,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol
• PubChem CID: 58351181
• Molecular Formula: C61H103IO11SSi2
• Molecular Weight: 1227.63 g/mol
• Exact Mass: 1226.58
• IUPAC Name: (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)-1-[(2S,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol
• SMILES: C=C1C[C@H](CCCO)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
• InChI: InChI=1S/C61H103IO11SSi2/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/h19-21,24-25,30-31,38-40,43-46,48-59,63-64H,5-6,18,22-23,26-29,32-37H2,1-4,7-17H3/b31-30+/t38-,39+,40-,43+,44+,45+,46-,48?,49?,50+,51-,52?,53+,54?,55+,56+,57-,58+,59?/m1/s1
• InChIKey: ZZNBBZBMDVXGDD-JCWUUZROSA-N
• XLogP: 13.72
• TPSA: 139.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1227.63
LogP ≤ 5	13.72
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 (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)-1-[(2S,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol?

The IUPAC name of (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)-1-[(2S,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol (CID 58351181) is (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)-1-[(2S,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol.

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

The canonical SMILES for (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)-1-[(2S,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol is C=C1C[C@H](CCCO)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 (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)-1-[(2S,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol?

The InChIKey is ZZNBBZBMDVXGDD-JCWUUZROSA-N. The full InChI is InChI=1S/C61H103IO11SSi2/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/h19-21,24-25,30-31,38-40,43-46,48-59,63-64H,5-6,18,22-23,26-29,32-37H2,1-4,7-17H3/b31-30+/t38-,39+,40-,43+,44+,45+,46-,48?,49?,50+,51-,52?,53+,54?,55+,56+,57-,58+,59?/m1/s1.

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

(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)-1-[(2S,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol has a molecular weight of 1227.63 g/mol, XLogP of 13.72, 23 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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)-1-[(2S,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol is sourced from PubChem (CID 58351181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).