3-[(2S,3S,4S,4aR,6R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,2S)-4-iodobut-3-en-2-yl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]-1-(4-methylphenyl)sulfonylpropan-2-one

C59H93IO11SSi — CID 161311117

IUPAC3-[(2S,3S,4S,4aR,6R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,2S)-4-iodobut-3-en-2-yl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]-1-(4-methylphenyl)sulfonylpropan-2-one
SMILESC=C1C[C@H](CCC2OCCO2)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C[C@@H]2O[C@H](C[C@H](C)CC)[C@H](C)[C@H]2C(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](C)[C@H]3O2)S(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C59H93IO11SSi/c1-15-35(2)30-50-41(8)54(52(69-50)34-51-40(7)38(5)31-43(67-51)18-23-48-39(6)32-44(66-48)20-25-53-64-28-29-65-53)58(72(62,63)46-21-16-36(3)17-22-46)47(61)33-45-19-24-49-56(68-45)42(9)57(55(70-49)37(4)26-27-60)71-73(13,14)59(10,11)12/h16-17,21-22,26-27,35,37-38,41-45,48-58H,6-7,15,18-20,23-25,28-34H2,1-5,8-14H3/b27-26+/t35-,37+,38-,41+,42+,43+,44+,45-,48+,49+,50-,51-,52+,54-,55+,56-,57+,58?/m1/s1
InChIKeyHEOCLAOCQSAUBQ-GYNFZULRSA-N
MW1165.44 g/mol
LogP12.87
Rot. Bonds21

About 3-[(2S,3S,4S,4aR,6R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,2S)-4-iodobut-3-en-2-yl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]-1-(4-methylphenyl)sulfonylpropan-2-one

3-[(2S,3S,4S,4aR,6R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,2S)-4-iodobut-3-en-2-yl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]-1-(4-methylphenyl)sulfonylpropan-2-one (PubChem CID 161311117) has the molecular formula C59H93IO11SSi and a molecular weight of 1165.44 g/mol. Its IUPAC name is 3-[(2S,3S,4S,4aR,6R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,2S)-4-iodobut-3-en-2-yl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]-1-(4-methylphenyl)sulfonylpropan-2-one.

Molecular Properties

Compound Name3-[(2S,3S,4S,4aR,6R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,2S)-4-iodobut-3-en-2-yl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]-1-(4-methylphenyl)sulfonylpropan-2-one
PubChem CID161311117
Molecular FormulaC59H93IO11SSi
Molecular Weight1165.44 g/mol
Exact Mass1164.53
IUPAC Name3-[(2S,3S,4S,4aR,6R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,2S)-4-iodobut-3-en-2-yl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]-1-(4-methylphenyl)sulfonylpropan-2-one
SMILESC=C1C[C@H](CCC2OCCO2)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C[C@@H]2O[C@H](C[C@H](C)CC)[C@H](C)[C@H]2C(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](C)[C@H]3O2)S(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C59H93IO11SSi/c1-15-35(2)30-50-41(8)54(52(69-50)34-51-40(7)38(5)31-43(67-51)18-23-48-39(6)32-44(66-48)20-25-53-64-28-29-65-53)58(72(62,63)46-21-16-36(3)17-22-46)47(61)33-45-19-24-49-56(68-45)42(9)57(55(70-49)37(4)26-27-60)71-73(13,14)59(10,11)12/h16-17,21-22,26-27,35,37-38,41-45,48-58H,6-7,15,18-20,23-25,28-34H2,1-5,8-14H3/b27-26+/t35-,37+,38-,41+,42+,43+,44+,45-,48+,49+,50-,51-,52+,54-,55+,56-,57+,58?/m1/s1
InChIKeyHEOCLAOCQSAUBQ-GYNFZULRSA-N
XLogP12.87
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.44
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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,3S,4S,4aR,6R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,2S)-4-iodobut-3-en-2-yl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]-1-(4-methylphenyl)sulfonylpropan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,4S,4aR,6R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,2S)-4-iodobut-3-en-2-yl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]-1-(4-methylphenyl)sulfonylpropan-2-one?
The IUPAC name of 3-[(2S,3S,4S,4aR,6R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,2S)-4-iodobut-3-en-2-yl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]-1-(4-methylphenyl)sulfonylpropan-2-one (CID 161311117) is 3-[(2S,3S,4S,4aR,6R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,2S)-4-iodobut-3-en-2-yl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]-1-(4-methylphenyl)sulfonylpropan-2-one.
What is the SMILES notation for 3-[(2S,3S,4S,4aR,6R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,2S)-4-iodobut-3-en-2-yl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]-1-(4-methylphenyl)sulfonylpropan-2-one?
The canonical SMILES for 3-[(2S,3S,4S,4aR,6R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,2S)-4-iodobut-3-en-2-yl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]-1-(4-methylphenyl)sulfonylpropan-2-one is C=C1C[C@H](CCC2OCCO2)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C[C@@H]2O[C@H](C[C@H](C)CC)[C@H](C)[C@H]2C(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](C)[C@H]3O2)S(=O)(=O)c2ccc(C)cc2)O1.
What is the InChIKey of 3-[(2S,3S,4S,4aR,6R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,2S)-4-iodobut-3-en-2-yl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]-1-(4-methylphenyl)sulfonylpropan-2-one?
The InChIKey is HEOCLAOCQSAUBQ-GYNFZULRSA-N. The full InChI is InChI=1S/C59H93IO11SSi/c1-15-35(2)30-50-41(8)54(52(69-50)34-51-40(7)38(5)31-43(67-51)18-23-48-39(6)32-44(66-48)20-25-53-64-28-29-65-53)58(72(62,63)46-21-16-36(3)17-22-46)47(61)33-45-19-24-49-56(68-45)42(9)57(55(70-49)37(4)26-27-60)71-73(13,14)59(10,11)12/h16-17,21-22,26-27,35,37-38,41-45,48-58H,6-7,15,18-20,23-25,28-34H2,1-5,8-14H3/b27-26+/t35-,37+,38-,41+,42+,43+,44+,45-,48+,49+,50-,51-,52+,54-,55+,56-,57+,58?/m1/s1.
What are the key properties of 3-[(2S,3S,4S,4aR,6R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,2S)-4-iodobut-3-en-2-yl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]-1-(4-methylphenyl)sulfonylpropan-2-one?
3-[(2S,3S,4S,4aR,6R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,2S)-4-iodobut-3-en-2-yl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]-1-(4-methylphenyl)sulfonylpropan-2-one has a molecular weight of 1165.44 g/mol, XLogP of 12.87, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,4S,4aR,6R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,2S)-4-iodobut-3-en-2-yl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-[(2S,3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]-1-(4-methylphenyl)sulfonylpropan-2-one is sourced from PubChem (CID 161311117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).