methyl 4-[(2R,6R)-6-[[(2R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]oxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-oxooxan-2-yl]methyl]-4-methylideneoxan-2-yl]but-2-ynoate

C43H60N2O9Si — CID 11262823

IUPACmethyl 4-[(2R,6R)-6-[[(2R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]oxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-oxooxan-2-yl]methyl]-4-methylideneoxan-2-yl]but-2-ynoate
SMILESC=C1C[C@H](C[C@@H]2CC(=O)C[C@H](c3coc(/C=C/C[C@H]4O[C@@H](/C(C)=C/c5coc(C)n5)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]4C)n3)O2)O[C@@H](CC#CC(=O)OC)C1
InChIInChI=1S/C43H60N2O9Si/c1-26-18-33(14-12-17-40(47)48-9)51-34(19-26)23-35-21-32(46)22-38(52-35)36-25-50-39(45-36)16-13-15-37-28(3)42(54-55(10,11)43(6,7)8)29(4)41(53-37)27(2)20-31-24-49-30(5)44-31/h13,16,20,24-25,28-29,33-35,37-38,41-42H,1,14-15,18-19,21-23H2,2-11H3/b16-13+,27-20+/t28-,29-,33-,34+,35-,37+,38+,41-,42-/m0/s1
InChIKeyUPMKDYHZYQHECT-ZUZHGPBASA-N
MW777.04 g/mol
LogP8.76
Rot. Bonds11

About methyl 4-[(2R,6R)-6-[[(2R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]oxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-oxooxan-2-yl]methyl]-4-methylideneoxan-2-yl]but-2-ynoate

methyl 4-[(2R,6R)-6-[[(2R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]oxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-oxooxan-2-yl]methyl]-4-methylideneoxan-2-yl]but-2-ynoate (PubChem CID 11262823) has the molecular formula C43H60N2O9Si and a molecular weight of 777.04 g/mol. Its IUPAC name is methyl 4-[(2R,6R)-6-[[(2R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]oxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-oxooxan-2-yl]methyl]-4-methylideneoxan-2-yl]but-2-ynoate.

Molecular Properties

Compound Namemethyl 4-[(2R,6R)-6-[[(2R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]oxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-oxooxan-2-yl]methyl]-4-methylideneoxan-2-yl]but-2-ynoate
PubChem CID11262823
Molecular FormulaC43H60N2O9Si
Molecular Weight777.04 g/mol
Exact Mass776.41
IUPAC Namemethyl 4-[(2R,6R)-6-[[(2R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]oxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-oxooxan-2-yl]methyl]-4-methylideneoxan-2-yl]but-2-ynoate
SMILESC=C1C[C@H](C[C@@H]2CC(=O)C[C@H](c3coc(/C=C/C[C@H]4O[C@@H](/C(C)=C/c5coc(C)n5)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]4C)n3)O2)O[C@@H](CC#CC(=O)OC)C1
InChIInChI=1S/C43H60N2O9Si/c1-26-18-33(14-12-17-40(47)48-9)51-34(19-26)23-35-21-32(46)22-38(52-35)36-25-50-39(45-36)16-13-15-37-28(3)42(54-55(10,11)43(6,7)8)29(4)41(53-37)27(2)20-31-24-49-30(5)44-31/h13,16,20,24-25,28-29,33-35,37-38,41-42H,1,14-15,18-19,21-23H2,2-11H3/b16-13+,27-20+/t28-,29-,33-,34+,35-,37+,38+,41-,42-/m0/s1
InChIKeyUPMKDYHZYQHECT-ZUZHGPBASA-N
XLogP8.76
TPSA132.35 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.04
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-[(2R,6R)-6-[[(2R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]oxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-oxooxan-2-yl]methyl]-4-methylideneoxan-2-yl]but-2-ynoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-[[2-[(E)-3-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]oxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]methoxy]-dimethylsilane
CID 11365551
2-[(2R,6R)-6-[[(2R,4R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5R,6R)-6-[(E)-1-[2-[[(2R,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxy-2-triethylsilyloxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethyloxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethanol
CID 11389311
tert-butyl (4R)-4-[(E)-2-[(2R,3R,4S,5S,6R)-4-[2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetyl]oxy-6-[(E)-3-[4-[(2R,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[[(2R,6R)-4-methylidene-6-(2-oxoethyl)oxan-2-yl]methyl]oxan-2-yl]-1,3-oxazol-2-yl]prop-2-enyl]-3,5-dimethyloxan-2-yl]prop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11768414
[(2R,3S,4S,5S,6R)-2-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-6-[(E)-3-[4-[(2R,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[[(2R,6R)-4-methylidene-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]methyl]oxan-2-yl]-1,3-oxazol-2-yl]prop-2-enyl]-3,5-dimethyloxan-4-yl] 2-dimethoxyphosphorylacetate
CID 177397054
2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(E)-3-[(2R)-6-[(E)-1-[2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-1-tri(propan-2-yl)silylnona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-4-hydroxy-3,5-dimethyl-2H-pyran-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]acetaldehyde
CID 101110958
[(2R,3S,4S,5S,6R)-3,5-dimethyl-2-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-6-(2-triethylsilyloxyethyl)oxan-4-yl]oxy-triphenylsilane
CID 10995981
(1R,9R,11R,12R,13S,19S,23R,25S,27R,31S)-27-hydroxy-12,31-dimethyl-21-methylidene-11-[1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one
CID 90806616
2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium
CID 89384876
methyl (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-prop-2-enylcyclohexane-1-carboxylate
CID 102066658
tributyl-[[4-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-1,3-oxazol-2-yl]methyl]phosphanium
CID 10866011
[(2R,3R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]methanol
CID 44518856
2-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxymethyl]-1,3-oxazol-4-yl]-4-methylideneoxan-2-yl]ethyl 2,2-dimethylpropanoate
CID 11123126

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,6R)-6-[[(2R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]oxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-oxooxan-2-yl]methyl]-4-methylideneoxan-2-yl]but-2-ynoate?
The IUPAC name of methyl 4-[(2R,6R)-6-[[(2R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]oxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-oxooxan-2-yl]methyl]-4-methylideneoxan-2-yl]but-2-ynoate (CID 11262823) is methyl 4-[(2R,6R)-6-[[(2R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]oxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-oxooxan-2-yl]methyl]-4-methylideneoxan-2-yl]but-2-ynoate.
What is the SMILES notation for methyl 4-[(2R,6R)-6-[[(2R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]oxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-oxooxan-2-yl]methyl]-4-methylideneoxan-2-yl]but-2-ynoate?
The canonical SMILES for methyl 4-[(2R,6R)-6-[[(2R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]oxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-oxooxan-2-yl]methyl]-4-methylideneoxan-2-yl]but-2-ynoate is C=C1C[C@H](C[C@@H]2CC(=O)C[C@H](c3coc(/C=C/C[C@H]4O[C@@H](/C(C)=C/c5coc(C)n5)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]4C)n3)O2)O[C@@H](CC#CC(=O)OC)C1.
What is the InChIKey of methyl 4-[(2R,6R)-6-[[(2R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]oxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-oxooxan-2-yl]methyl]-4-methylideneoxan-2-yl]but-2-ynoate?
The InChIKey is UPMKDYHZYQHECT-ZUZHGPBASA-N. The full InChI is InChI=1S/C43H60N2O9Si/c1-26-18-33(14-12-17-40(47)48-9)51-34(19-26)23-35-21-32(46)22-38(52-35)36-25-50-39(45-36)16-13-15-37-28(3)42(54-55(10,11)43(6,7)8)29(4)41(53-37)27(2)20-31-24-49-30(5)44-31/h13,16,20,24-25,28-29,33-35,37-38,41-42H,1,14-15,18-19,21-23H2,2-11H3/b16-13+,27-20+/t28-,29-,33-,34+,35-,37+,38+,41-,42-/m0/s1.
What are the key properties of methyl 4-[(2R,6R)-6-[[(2R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]oxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-oxooxan-2-yl]methyl]-4-methylideneoxan-2-yl]but-2-ynoate?
methyl 4-[(2R,6R)-6-[[(2R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]oxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-oxooxan-2-yl]methyl]-4-methylideneoxan-2-yl]but-2-ynoate has a molecular weight of 777.04 g/mol, XLogP of 8.76, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,6R)-6-[[(2R,6R)-6-[2-[(E)-3-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]oxan-2-yl]prop-1-enyl]-1,3-oxazol-4-yl]-4-oxooxan-2-yl]methyl]-4-methylideneoxan-2-yl]but-2-ynoate is sourced from PubChem (CID 11262823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).