3-[(2S,3R,4S,4aS,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-(benzenesulfonyl)-1-[(2S,3R,4R)-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

C66H115IO12SSi3 — CID 161020322

IUPAC3-[(2S,3R,4S,4aS,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-(benzenesulfonyl)-1-[(2S,3R,4R)-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
SMILESC=C1C[C@H](CCCO)OC1CC[C@H]1C[C@@H](C)C(=C)C(C[C@@H]2OC(C[C@H](C)CC)[C@H](C)[C@H]2C(C(O)CC2CC[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)S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C66H115IO12SSi3/c1-22-42(2)37-55-46(6)58(57(75-55)41-56-45(5)43(3)38-48(73-56)30-32-52-44(4)39-47(72-52)27-26-36-68)63(80(70,71)50-28-24-23-25-29-50)51(69)40-49-31-33-53-59(74-49)61(78-82(18,19)65(10,11)12)62(79-83(20,21)66(13,14)15)60(76-53)54(34-35-67)77-81(16,17)64(7,8)9/h23-25,28-29,34-35,42-43,46-49,51-63,68-69H,4-5,22,26-27,30-33,36-41H2,1-3,6-21H3/b35-34+/t42-,43-,46+,47+,48+,49?,51?,52?,53+,54+,55?,56?,57+,58-,59+,60+,61+,62-,63?/m1/s1
InChIKeyWXAFCXNPPITRSN-OPULGXJHSA-N
MW1343.86 g/mol
LogP15.48
Rot. Bonds25

About 3-[(2S,3R,4S,4aS,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-(benzenesulfonyl)-1-[(2S,3R,4R)-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

3-[(2S,3R,4S,4aS,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-(benzenesulfonyl)-1-[(2S,3R,4R)-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 161020322) has the molecular formula C66H115IO12SSi3 and a molecular weight of 1343.86 g/mol. Its IUPAC name is 3-[(2S,3R,4S,4aS,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-(benzenesulfonyl)-1-[(2S,3R,4R)-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 Name3-[(2S,3R,4S,4aS,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-(benzenesulfonyl)-1-[(2S,3R,4R)-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 CID161020322
Molecular FormulaC66H115IO12SSi3
Molecular Weight1343.86 g/mol
Exact Mass1342.65
IUPAC Name3-[(2S,3R,4S,4aS,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-(benzenesulfonyl)-1-[(2S,3R,4R)-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
SMILESC=C1C[C@H](CCCO)OC1CC[C@H]1C[C@@H](C)C(=C)C(C[C@@H]2OC(C[C@H](C)CC)[C@H](C)[C@H]2C(C(O)CC2CC[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)S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C66H115IO12SSi3/c1-22-42(2)37-55-46(6)58(57(75-55)41-56-45(5)43(3)38-48(73-56)30-32-52-44(4)39-47(72-52)27-26-36-68)63(80(70,71)50-28-24-23-25-29-50)51(69)40-49-31-33-53-59(74-49)61(78-82(18,19)65(10,11)12)62(79-83(20,21)66(13,14)15)60(76-53)54(34-35-67)77-81(16,17)64(7,8)9/h23-25,28-29,34-35,42-43,46-49,51-63,68-69H,4-5,22,26-27,30-33,36-41H2,1-3,6-21H3/b35-34+/t42-,43-,46+,47+,48+,49?,51?,52?,53+,54+,55?,56?,57+,58-,59+,60+,61+,62-,63?/m1/s1
InChIKeyWXAFCXNPPITRSN-OPULGXJHSA-N
XLogP15.48
TPSA148.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001343.86
LogP ≤ 515.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

Analyze 3-[(2S,3R,4S,4aS,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-(benzenesulfonyl)-1-[(2S,3R,4R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4S,4aS,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-(benzenesulfonyl)-1-[(2S,3R,4R)-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 3-[(2S,3R,4S,4aS,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-(benzenesulfonyl)-1-[(2S,3R,4R)-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 161020322) is 3-[(2S,3R,4S,4aS,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-(benzenesulfonyl)-1-[(2S,3R,4R)-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 3-[(2S,3R,4S,4aS,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-(benzenesulfonyl)-1-[(2S,3R,4R)-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 3-[(2S,3R,4S,4aS,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-(benzenesulfonyl)-1-[(2S,3R,4R)-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]2OC(C[C@H](C)CC)[C@H](C)[C@H]2C(C(O)CC2CC[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)S(=O)(=O)c2ccccc2)O1.
What is the InChIKey of 3-[(2S,3R,4S,4aS,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-(benzenesulfonyl)-1-[(2S,3R,4R)-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 WXAFCXNPPITRSN-OPULGXJHSA-N. The full InChI is InChI=1S/C66H115IO12SSi3/c1-22-42(2)37-55-46(6)58(57(75-55)41-56-45(5)43(3)38-48(73-56)30-32-52-44(4)39-47(72-52)27-26-36-68)63(80(70,71)50-28-24-23-25-29-50)51(69)40-49-31-33-53-59(74-49)61(78-82(18,19)65(10,11)12)62(79-83(20,21)66(13,14)15)60(76-53)54(34-35-67)77-81(16,17)64(7,8)9/h23-25,28-29,34-35,42-43,46-49,51-63,68-69H,4-5,22,26-27,30-33,36-41H2,1-3,6-21H3/b35-34+/t42-,43-,46+,47+,48+,49?,51?,52?,53+,54+,55?,56?,57+,58-,59+,60+,61+,62-,63?/m1/s1.
What are the key properties of 3-[(2S,3R,4S,4aS,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-(benzenesulfonyl)-1-[(2S,3R,4R)-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?
3-[(2S,3R,4S,4aS,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-(benzenesulfonyl)-1-[(2S,3R,4R)-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 1343.86 g/mol, XLogP of 15.48, 25 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R,4S,4aS,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-(benzenesulfonyl)-1-[(2S,3R,4R)-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 161020322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).