(1R)-3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(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-(benzenesulfonyl)-1-[(4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]propan-2-ol

C76H139IO15SSi5 — CID 123778725

About (1R)-3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(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-(benzenesulfonyl)-1-[(4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]propan-2-ol

(1R)-3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(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-(benzenesulfonyl)-1-[(4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]propan-2-ol (PubChem CID 123778725) has the molecular formula C76H139IO15SSi5 and a molecular weight of 1592.33 g/mol. Its IUPAC name is (1R)-3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(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-(benzenesulfonyl)-1-[(4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-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-[(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-(benzenesulfonyl)-1-[(4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]propan-2-ol
• PubChem CID: 123778725
• Molecular Formula: C76H139IO15SSi5
• Molecular Weight: 1592.33 g/mol
• Exact Mass: 1590.77
• IUPAC Name: (1R)-3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(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-(benzenesulfonyl)-1-[(4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]propan-2-ol
• SMILES: C=C1C(CC2O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)C2C(C(O)C[C@H]2CC[C@@H]3O[C@@H]([C@H](C=CI)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)S(=O)(=O)c2ccccc2)O[C@@H](CC[C@@H]2OC(CCCO)CC2=C)C[C@H]1C
• InChI: InChI=1S/C76H139IO15SSi5/c1-50-44-54(37-39-59-51(2)45-53(84-59)34-33-43-78)85-62(52(50)3)48-63-65(66(82-19)64(87-63)47-56(89-95(22,23)73(7,8)9)49-83-94(20,21)72(4,5)6)71(93(80,81)57-35-31-30-32-36-57)58(79)46-55-38-40-60-67(86-55)69(91-97(26,27)75(13,14)15)70(92-98(28,29)76(16,17)18)68(88-60)61(41-42-77)90-96(24,25)74(10,11)12/h30-32,35-36,41-42,50,53-56,58-71,78-79H,2-3,33-34,37-40,43-49H2,1,4-29H3/t50-,53?,54+,55-,56+,58?,59+,60+,61+,62?,63?,64-,65?,66+,67+,68+,69+,70-,71?/m1/s1
• InChIKey: WSDIAIGYXIANCQ-YKWSHBDHSA-N
• XLogP: 18.22
• TPSA: 176.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1592.33
LogP ≤ 5	18.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-[(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-(benzenesulfonyl)-1-[(4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-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-[(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-(benzenesulfonyl)-1-[(4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]propan-2-ol (CID 123778725) is (1R)-3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(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-(benzenesulfonyl)-1-[(4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-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-[(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-(benzenesulfonyl)-1-[(4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-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-[(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-(benzenesulfonyl)-1-[(4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]propan-2-ol is C=C1C(CC2O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)C2C(C(O)C[C@H]2CC[C@@H]3O[C@@H]([C@H](C=CI)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)S(=O)(=O)c2ccccc2)O[C@@H](CC[C@@H]2OC(CCCO)CC2=C)C[C@H]1C.

What is the InChIKey of (1R)-3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(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-(benzenesulfonyl)-1-[(4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]propan-2-ol?

The InChIKey is WSDIAIGYXIANCQ-YKWSHBDHSA-N. The full InChI is InChI=1S/C76H139IO15SSi5/c1-50-44-54(37-39-59-51(2)45-53(84-59)34-33-43-78)85-62(52(50)3)48-63-65(66(82-19)64(87-63)47-56(89-95(22,23)73(7,8)9)49-83-94(20,21)72(4,5)6)71(93(80,81)57-35-31-30-32-36-57)58(79)46-55-38-40-60-67(86-55)69(91-97(26,27)75(13,14)15)70(92-98(28,29)76(16,17)18)68(88-60)61(41-42-77)90-96(24,25)74(10,11)12/h30-32,35-36,41-42,50,53-56,58-71,78-79H,2-3,33-34,37-40,43-49H2,1,4-29H3/t50-,53?,54+,55-,56+,58?,59+,60+,61+,62?,63?,64-,65?,66+,67+,68+,69+,70-,71?/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-[(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-(benzenesulfonyl)-1-[(4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]propan-2-ol?

(1R)-3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(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-(benzenesulfonyl)-1-[(4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]propan-2-ol has a molecular weight of 1592.33 g/mol, XLogP of 18.22, 30 rotatable bonds, 2 hydrogen bond donors, and 15 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-[(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-(benzenesulfonyl)-1-[(4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]propan-2-ol is sourced from PubChem (CID 123778725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).