3-[(2R,3S,4S,4aR,6R,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-[(2S,3R,4R,5R)-2-[[(2R,4S,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-ethylphenyl)sulfonylpropan-2-ol

C65H109IO12SSi2 — CID 163514027

IUPAC3-[(2R,3S,4S,4aR,6R,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-[(2S,3R,4R,5R)-2-[[(2R,4S,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-ethylphenyl)sulfonylpropan-2-ol
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/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)c2ccc(CC)cc2)O1
InChIInChI=1S/C65H109IO12SSi2/c1-19-40(3)35-55-44(7)59(57(75-55)39-56-43(6)41(4)36-47(73-56)23-28-52-42(5)37-48(72-52)25-30-58-70-33-34-71-58)63(79(68,69)50-26-21-46(20-2)22-27-50)51(67)38-49-24-29-53-60(74-49)45(8)61(78-81(17,18)65(12,13)14)62(76-53)54(31-32-66)77-80(15,16)64(9,10)11/h21-22,26-27,31-32,40-41,44-45,47-49,51-63,67H,5-6,19-20,23-25,28-30,33-39H2,1-4,7-18H3/b32-31+/t40-,41+,44+,45+,47+,48+,49-,51?,52+,53+,54+,55-,56-,57+,59-,60-,61+,62+,63?/m1/s1
InChIKeyNVDMEVUWALVOGN-ZDUCXGNYSA-N
MW1297.72 g/mol
LogP14.67
Rot. Bonds24

About 3-[(2R,3S,4S,4aR,6R,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-[(2S,3R,4R,5R)-2-[[(2R,4S,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-ethylphenyl)sulfonylpropan-2-ol

3-[(2R,3S,4S,4aR,6R,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-[(2S,3R,4R,5R)-2-[[(2R,4S,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-ethylphenyl)sulfonylpropan-2-ol (PubChem CID 163514027) has the molecular formula C65H109IO12SSi2 and a molecular weight of 1297.72 g/mol. Its IUPAC name is 3-[(2R,3S,4S,4aR,6R,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-[(2S,3R,4R,5R)-2-[[(2R,4S,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-ethylphenyl)sulfonylpropan-2-ol.

Molecular Properties

Compound Name3-[(2R,3S,4S,4aR,6R,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-[(2S,3R,4R,5R)-2-[[(2R,4S,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-ethylphenyl)sulfonylpropan-2-ol
PubChem CID163514027
Molecular FormulaC65H109IO12SSi2
Molecular Weight1297.72 g/mol
Exact Mass1296.62
IUPAC Name3-[(2R,3S,4S,4aR,6R,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-[(2S,3R,4R,5R)-2-[[(2R,4S,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-ethylphenyl)sulfonylpropan-2-ol
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/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)c2ccc(CC)cc2)O1
InChIInChI=1S/C65H109IO12SSi2/c1-19-40(3)35-55-44(7)59(57(75-55)39-56-43(6)41(4)36-47(73-56)23-28-52-42(5)37-48(72-52)25-30-58-70-33-34-71-58)63(79(68,69)50-26-21-46(20-2)22-27-50)51(67)38-49-24-29-53-60(74-49)45(8)61(78-81(17,18)65(12,13)14)62(76-53)54(31-32-66)77-80(15,16)64(9,10)11/h21-22,26-27,31-32,40-41,44-45,47-49,51-63,67H,5-6,19-20,23-25,28-30,33-39H2,1-4,7-18H3/b32-31+/t40-,41+,44+,45+,47+,48+,49-,51?,52+,53+,54+,55-,56-,57+,59-,60-,61+,62+,63?/m1/s1
InChIKeyNVDMEVUWALVOGN-ZDUCXGNYSA-N
XLogP14.67
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001297.72
LogP ≤ 514.67
H-Bond Donors ≤ 51
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-[(2R,3S,4S,4aR,6R,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-[(2S,3R,4R,5R)-2-[[(2R,4S,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-ethylphenyl)sulfonylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,4S,4aR,6R,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-[(2S,3R,4R,5R)-2-[[(2R,4S,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-ethylphenyl)sulfonylpropan-2-ol?
The IUPAC name of 3-[(2R,3S,4S,4aR,6R,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-[(2S,3R,4R,5R)-2-[[(2R,4S,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-ethylphenyl)sulfonylpropan-2-ol (CID 163514027) is 3-[(2R,3S,4S,4aR,6R,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-[(2S,3R,4R,5R)-2-[[(2R,4S,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-ethylphenyl)sulfonylpropan-2-ol.
What is the SMILES notation for 3-[(2R,3S,4S,4aR,6R,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-[(2S,3R,4R,5R)-2-[[(2R,4S,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-ethylphenyl)sulfonylpropan-2-ol?
The canonical SMILES for 3-[(2R,3S,4S,4aR,6R,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-[(2S,3R,4R,5R)-2-[[(2R,4S,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-ethylphenyl)sulfonylpropan-2-ol 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/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)c2ccc(CC)cc2)O1.
What is the InChIKey of 3-[(2R,3S,4S,4aR,6R,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-[(2S,3R,4R,5R)-2-[[(2R,4S,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-ethylphenyl)sulfonylpropan-2-ol?
The InChIKey is NVDMEVUWALVOGN-ZDUCXGNYSA-N. The full InChI is InChI=1S/C65H109IO12SSi2/c1-19-40(3)35-55-44(7)59(57(75-55)39-56-43(6)41(4)36-47(73-56)23-28-52-42(5)37-48(72-52)25-30-58-70-33-34-71-58)63(79(68,69)50-26-21-46(20-2)22-27-50)51(67)38-49-24-29-53-60(74-49)45(8)61(78-81(17,18)65(12,13)14)62(76-53)54(31-32-66)77-80(15,16)64(9,10)11/h21-22,26-27,31-32,40-41,44-45,47-49,51-63,67H,5-6,19-20,23-25,28-30,33-39H2,1-4,7-18H3/b32-31+/t40-,41+,44+,45+,47+,48+,49-,51?,52+,53+,54+,55-,56-,57+,59-,60-,61+,62+,63?/m1/s1.
What are the key properties of 3-[(2R,3S,4S,4aR,6R,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-[(2S,3R,4R,5R)-2-[[(2R,4S,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-ethylphenyl)sulfonylpropan-2-ol?
3-[(2R,3S,4S,4aR,6R,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-[(2S,3R,4R,5R)-2-[[(2R,4S,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-ethylphenyl)sulfonylpropan-2-ol has a molecular weight of 1297.72 g/mol, XLogP of 14.67, 24 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,4S,4aR,6R,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-[(2S,3R,4R,5R)-2-[[(2R,4S,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-ethylphenyl)sulfonylpropan-2-ol is sourced from PubChem (CID 163514027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).