3-[(2R,3S,4S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(2S,3R,4R,5R)-2-[[(4R)-6-[2-[(2S,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 58077822

IUPAC3-[(2R,3S,4S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(2S,3R,4R,5R)-2-[[(4R)-6-[2-[(2S,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[C@@H]2O[C@H](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](C)[C@H]3O2)S(=O)(=O)c2ccccc2)OC(CC[C@@H]2O[C@@H](CCCO)CC2=C)C[C@H]1C
InChIInChI=1S/C61H103IO11SSi2/c1-18-38(2)33-52-42(6)55(54(70-52)37-53-41(5)39(3)34-45(68-53)26-28-49-40(4)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)43(7)57(73-76(16,17)61(11,12)13)58(71-50)51(30-31-62)72-75(14,15)60(8,9)10/h19-21,24-25,30-31,38-39,42-46,48-59,63-64H,4-5,18,22-23,26-29,32-37H2,1-3,6-17H3/b31-30+/t38-,39-,42+,43+,44+,45?,46?,48?,49+,50+,51+,52-,53?,54+,55-,56-,57+,58+,59?/m1/s1
InChIKeyVPPGADCXUISZQM-XNAVODAISA-N
MW1227.63 g/mol
LogP13.72
Rot. Bonds23

About 3-[(2R,3S,4S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(2S,3R,4R,5R)-2-[[(4R)-6-[2-[(2S,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-[(2R,3S,4S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(2S,3R,4R,5R)-2-[[(4R)-6-[2-[(2S,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 58077822) has the molecular formula C61H103IO11SSi2 and a molecular weight of 1227.63 g/mol. Its IUPAC name is 3-[(2R,3S,4S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(2S,3R,4R,5R)-2-[[(4R)-6-[2-[(2S,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-[(2R,3S,4S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(2S,3R,4R,5R)-2-[[(4R)-6-[2-[(2S,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 CID58077822
Molecular FormulaC61H103IO11SSi2
Molecular Weight1227.63 g/mol
Exact Mass1226.58
IUPAC Name3-[(2R,3S,4S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(2S,3R,4R,5R)-2-[[(4R)-6-[2-[(2S,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[C@@H]2O[C@H](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](C)[C@H]3O2)S(=O)(=O)c2ccccc2)OC(CC[C@@H]2O[C@@H](CCCO)CC2=C)C[C@H]1C
InChIInChI=1S/C61H103IO11SSi2/c1-18-38(2)33-52-42(6)55(54(70-52)37-53-41(5)39(3)34-45(68-53)26-28-49-40(4)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)43(7)57(73-76(16,17)61(11,12)13)58(71-50)51(30-31-62)72-75(14,15)60(8,9)10/h19-21,24-25,30-31,38-39,42-46,48-59,63-64H,4-5,18,22-23,26-29,32-37H2,1-3,6-17H3/b31-30+/t38-,39-,42+,43+,44+,45?,46?,48?,49+,50+,51+,52-,53?,54+,55-,56-,57+,58+,59?/m1/s1
InChIKeyVPPGADCXUISZQM-XNAVODAISA-N
XLogP13.72
TPSA139.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001227.63
LogP ≤ 513.72
H-Bond Donors ≤ 52
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-[(2R,3S,4S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(2S,3R,4R,5R)-2-[[(4R)-6-[2-[(2S,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-[(2R,3S,4S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(2S,3R,4R,5R)-2-[[(4R)-6-[2-[(2S,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-[(2R,3S,4S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(2S,3R,4R,5R)-2-[[(4R)-6-[2-[(2S,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 58077822) is 3-[(2R,3S,4S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(2S,3R,4R,5R)-2-[[(4R)-6-[2-[(2S,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-[(2R,3S,4S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(2S,3R,4R,5R)-2-[[(4R)-6-[2-[(2S,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-[(2R,3S,4S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(2S,3R,4R,5R)-2-[[(4R)-6-[2-[(2S,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[C@@H]2O[C@H](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](C)[C@H]3O2)S(=O)(=O)c2ccccc2)OC(CC[C@@H]2O[C@@H](CCCO)CC2=C)C[C@H]1C.
What is the InChIKey of 3-[(2R,3S,4S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(2S,3R,4R,5R)-2-[[(4R)-6-[2-[(2S,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 VPPGADCXUISZQM-XNAVODAISA-N. The full InChI is InChI=1S/C61H103IO11SSi2/c1-18-38(2)33-52-42(6)55(54(70-52)37-53-41(5)39(3)34-45(68-53)26-28-49-40(4)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)43(7)57(73-76(16,17)61(11,12)13)58(71-50)51(30-31-62)72-75(14,15)60(8,9)10/h19-21,24-25,30-31,38-39,42-46,48-59,63-64H,4-5,18,22-23,26-29,32-37H2,1-3,6-17H3/b31-30+/t38-,39-,42+,43+,44+,45?,46?,48?,49+,50+,51+,52-,53?,54+,55-,56-,57+,58+,59?/m1/s1.
What are the key properties of 3-[(2R,3S,4S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(2S,3R,4R,5R)-2-[[(4R)-6-[2-[(2S,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-[(2R,3S,4S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(2S,3R,4R,5R)-2-[[(4R)-6-[2-[(2S,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 3-[(2R,3S,4S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(2S,3R,4R,5R)-2-[[(4R)-6-[2-[(2S,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 58077822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).