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

C62H83F6N2O14PSi — CID 11768414

IUPACtert-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
SMILESC=C1C[C@H](C[C@@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](c3coc(/C=C/C[C@H]4O[C@@H](/C(C)=C/[C@@H]5COC(C)(C)N5C(=O)OC(C)(C)C)[C@H](C)[C@@H](OC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F)[C@H]4C)n3)O2)O[C@@H](CC=O)C1
InChIInChI=1S/C62H83F6N2O14PSi/c1-39-28-44(26-27-71)79-45(29-39)31-46-32-47(84-86(59(8,9)10,48-20-15-13-16-21-48)49-22-17-14-18-23-49)33-52(80-46)50-35-75-53(69-50)25-19-24-51-41(3)56(82-54(72)36-85(74,77-37-61(63,64)65)78-38-62(66,67)68)42(4)55(81-51)40(2)30-43-34-76-60(11,12)70(43)57(73)83-58(5,6)7/h13-23,25,27,30,35,41-47,51-52,55-56H,1,24,26,28-29,31-34,36-38H2,2-12H3/b25-19+,40-30+/t41-,42-,43+,44-,45+,46+,47+,51+,52+,55-,56-/m0/s1
InChIKeyRWGOKTHUYCORLG-KVMRYELDSA-N
MW1253.39 g/mol
LogP12.95
Rot. Bonds21

About 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

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 (PubChem CID 11768414) has the molecular formula C62H83F6N2O14PSi and a molecular weight of 1253.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID11768414
Molecular FormulaC62H83F6N2O14PSi
Molecular Weight1253.39 g/mol
Exact Mass1252.53
IUPAC Nametert-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
SMILESC=C1C[C@H](C[C@@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](c3coc(/C=C/C[C@H]4O[C@@H](/C(C)=C/[C@@H]5COC(C)(C)N5C(=O)OC(C)(C)C)[C@H](C)[C@@H](OC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F)[C@H]4C)n3)O2)O[C@@H](CC=O)C1
InChIInChI=1S/C62H83F6N2O14PSi/c1-39-28-44(26-27-71)79-45(29-39)31-46-32-47(84-86(59(8,9)10,48-20-15-13-16-21-48)49-22-17-14-18-23-49)33-52(80-46)50-35-75-53(69-50)25-19-24-51-41(3)56(82-54(72)36-85(74,77-37-61(63,64)65)78-38-62(66,67)68)42(4)55(81-51)40(2)30-43-34-76-60(11,12)70(43)57(73)83-58(5,6)7/h13-23,25,27,30,35,41-47,51-52,55-56H,1,24,26,28-29,31-34,36-38H2,2-12H3/b25-19+,40-30+/t41-,42-,43+,44-,45+,46+,47+,51+,52+,55-,56-/m0/s1
InChIKeyRWGOKTHUYCORLG-KVMRYELDSA-N
XLogP12.95
TPSA180.62 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001253.39
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[(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
tert-butyl (4R)-4-[(2R,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[[(2R,6R)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 52916326
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
tert-butyl (4R)-2,2-dimethyl-4-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]-1,3-oxazolidine-3-carboxylate
CID 10427737
tert-butyl (4S,5S)-5-[(E)-3-[(2S,6S)-6-[(2E)-6-(acetyloxymethyl)-4-phenylmethoxyhepta-2,6-dienyl]-4-methylideneoxan-2-yl]-2-methylprop-2-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 25022929
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
tributyl-[[4-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,6R)-6-[2-[butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-1,3-oxazol-2-yl]methyl]-chloro-λ5-phosphane
CID 101110948
tert-butyl 2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]-1,3-oxazolidine-3-carboxylate
CID 72816401
tert-butyl (4R)-2,2-dimethyl-4-[(1S)-2-oxo-1-phenylmethoxyethyl]-1,3-oxazolidine-3-carboxylate
CID 10450484
tert-butyl (4S)-4-[3,3-bis(benzylsulfanyl)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 102124080
tert-butyl (4R)-4-[(Z)-3-bromo-2-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 638993
(4S)-4-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tris(2-methylpropane)
CID 139958605

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C[C@H](C[C@@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](c3coc(/C=C/C[C@H]4O[C@@H](/C(C)=C/[C@@H]5COC(C)(C)N5C(=O)OC(C)(C)C)[C@H](C)[C@@H](OC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F)[C@H]4C)n3)O2)O[C@@H](CC=O)C1.
What is the InChIKey of 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?
The InChIKey is RWGOKTHUYCORLG-KVMRYELDSA-N. The full InChI is InChI=1S/C62H83F6N2O14PSi/c1-39-28-44(26-27-71)79-45(29-39)31-46-32-47(84-86(59(8,9)10,48-20-15-13-16-21-48)49-22-17-14-18-23-49)33-52(80-46)50-35-75-53(69-50)25-19-24-51-41(3)56(82-54(72)36-85(74,77-37-61(63,64)65)78-38-62(66,67)68)42(4)55(81-51)40(2)30-43-34-76-60(11,12)70(43)57(73)83-58(5,6)7/h13-23,25,27,30,35,41-47,51-52,55-56H,1,24,26,28-29,31-34,36-38H2,2-12H3/b25-19+,40-30+/t41-,42-,43+,44-,45+,46+,47+,51+,52+,55-,56-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1253.39 g/mol, XLogP of 12.95, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11768414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).