1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3S,4R,5R)-2-[[(4R)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol

C56H91IO11SSi — CID 58077689

About 1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3S,4R,5R)-2-[[(4R)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol

1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3S,4R,5R)-2-[[(4R)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol (PubChem CID 58077689) has the molecular formula C56H91IO11SSi and a molecular weight of 1127.39 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3S,4R,5R)-2-[[(4R)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3S,4R,5R)-2-[[(4R)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol
• PubChem CID: 58077689
• Molecular Formula: C56H91IO11SSi
• Molecular Weight: 1127.39 g/mol
• Exact Mass: 1126.51
• IUPAC Name: 1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3S,4R,5R)-2-[[(4R)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol
• SMILES: C=C1C(C[C@@H]2O[C@H](C[C@H](C)CC)[C@H](OC)[C@H]2C(C(O)CC2CCC3O[C@@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](C)C3O2)S(=O)(=O)c2ccccc2)OC(CC[C@@H]2O[C@@H](CCCO)CC2=C)C[C@H]1C
• InChI: InChI=1S/C56H91IO11SSi/c1-14-34(2)29-50-54(62-11)51(49(66-50)33-48-37(5)35(3)30-41(64-48)22-24-45-36(4)31-40(63-45)19-18-28-58)55(69(60,61)43-20-16-15-17-21-43)44(59)32-42-23-25-46-52(65-42)38(6)39(7)53(67-46)47(26-27-57)68-70(12,13)56(8,9)10/h15-17,20-21,26-27,34-35,38-42,44-55,58-59H,4-5,14,18-19,22-25,28-33H2,1-3,6-13H3/b27-26+/t34-,35-,38-,39+,40+,41?,42?,44?,45+,46?,47+,48?,49+,50-,51+,52?,53-,54+,55?/m1/s1
• InChIKey: ZSSXCXOYHZIFIT-JYZZHMFQSA-N
• XLogP: 11.35
• TPSA: 139.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.39
LogP ≤ 5	11.35
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 1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3S,4R,5R)-2-[[(4R)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol?

The IUPAC name of 1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3S,4R,5R)-2-[[(4R)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol (CID 58077689) is 1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3S,4R,5R)-2-[[(4R)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol.

What is the SMILES notation for 1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3S,4R,5R)-2-[[(4R)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol?

The canonical SMILES for 1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3S,4R,5R)-2-[[(4R)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol is C=C1C(C[C@@H]2O[C@H](C[C@H](C)CC)[C@H](OC)[C@H]2C(C(O)CC2CCC3O[C@@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](C)C3O2)S(=O)(=O)c2ccccc2)OC(CC[C@@H]2O[C@@H](CCCO)CC2=C)C[C@H]1C.

What is the InChIKey of 1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3S,4R,5R)-2-[[(4R)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol?

The InChIKey is ZSSXCXOYHZIFIT-JYZZHMFQSA-N. The full InChI is InChI=1S/C56H91IO11SSi/c1-14-34(2)29-50-54(62-11)51(49(66-50)33-48-37(5)35(3)30-41(64-48)22-24-45-36(4)31-40(63-45)19-18-28-58)55(69(60,61)43-20-16-15-17-21-43)44(59)32-42-23-25-46-52(65-42)38(6)39(7)53(67-46)47(26-27-57)68-70(12,13)56(8,9)10/h15-17,20-21,26-27,34-35,38-42,44-55,58-59H,4-5,14,18-19,22-25,28-33H2,1-3,6-13H3/b27-26+/t34-,35-,38-,39+,40+,41?,42?,44?,45+,46?,47+,48?,49+,50-,51+,52?,53-,54+,55?/m1/s1.

What are the key properties of 1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3S,4R,5R)-2-[[(4R)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol?

1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3S,4R,5R)-2-[[(4R)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol has a molecular weight of 1127.39 g/mol, XLogP of 11.35, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-3-[(2R,3S,4R)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3S,4R,5R)-2-[[(4R)-6-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol is sourced from PubChem (CID 58077689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).