tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(1E,3Z,5E)-3-methyl-7-oxo-7-(2-trimethylsilylethoxy)hepta-1,3,5-trienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

C68H107NO8Si3 — CID 25180154

IUPACtert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(1E,3Z,5E)-3-methyl-7-oxo-7-(2-trimethylsilylethoxy)hepta-1,3,5-trienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCO[C@@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2C=C[C@H](/C=C(C)/C=C/[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H]3OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]3C)[C@](C)(/C=C/C(C)=C\C=C\C(=O)OCC[Si](C)(C)C)[C@@H]2C1
InChIInChI=1S/C68H107NO8Si3/c1-48(31-30-36-60(70)73-43-44-78(19,20)21)41-42-68(17)53(39-40-57-58(68)46-54(72-18)47-59(57)76-80(66(12,13)14,55-32-26-24-27-33-55)56-34-28-25-29-35-56)45-49(2)37-38-50(3)61(77-79(22,23)65(9,10)11)51(4)62-52(5)69(67(15,16)74-62)63(71)75-64(6,7)8/h24-42,45,50-54,57-59,61-62H,43-44,46-47H2,1-23H3/b36-30+,38-37+,42-41+,48-31-,49-45+/t50-,51+,52-,53-,54+,57-,58-,59+,61-,62+,68+/m1/s1
InChIKeyPFSVZEJCELGOKW-MCAYFDPDSA-N
MW1150.86 g/mol
LogP16.03
Rot. Bonds20

About tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(1E,3Z,5E)-3-methyl-7-oxo-7-(2-trimethylsilylethoxy)hepta-1,3,5-trienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(1E,3Z,5E)-3-methyl-7-oxo-7-(2-trimethylsilylethoxy)hepta-1,3,5-trienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 25180154) has the molecular formula C68H107NO8Si3 and a molecular weight of 1150.86 g/mol. Its IUPAC name is tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(1E,3Z,5E)-3-methyl-7-oxo-7-(2-trimethylsilylethoxy)hepta-1,3,5-trienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(1E,3Z,5E)-3-methyl-7-oxo-7-(2-trimethylsilylethoxy)hepta-1,3,5-trienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID25180154
Molecular FormulaC68H107NO8Si3
Molecular Weight1150.86 g/mol
Exact Mass1149.73
IUPAC Nametert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(1E,3Z,5E)-3-methyl-7-oxo-7-(2-trimethylsilylethoxy)hepta-1,3,5-trienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCO[C@@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2C=C[C@H](/C=C(C)/C=C/[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H]3OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]3C)[C@](C)(/C=C/C(C)=C\C=C\C(=O)OCC[Si](C)(C)C)[C@@H]2C1
InChIInChI=1S/C68H107NO8Si3/c1-48(31-30-36-60(70)73-43-44-78(19,20)21)41-42-68(17)53(39-40-57-58(68)46-54(72-18)47-59(57)76-80(66(12,13)14,55-32-26-24-27-33-55)56-34-28-25-29-35-56)45-49(2)37-38-50(3)61(77-79(22,23)65(9,10)11)51(4)62-52(5)69(67(15,16)74-62)63(71)75-64(6,7)8/h24-42,45,50-54,57-59,61-62H,43-44,46-47H2,1-23H3/b36-30+,38-37+,42-41+,48-31-,49-45+/t50-,51+,52-,53-,54+,57-,58-,59+,61-,62+,68+/m1/s1
InChIKeyPFSVZEJCELGOKW-MCAYFDPDSA-N
XLogP16.03
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001150.86
LogP ≤ 516.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(1E,3Z,5E)-3-methyl-7-oxo-7-(2-trimethylsilylethoxy)hepta-1,3,5-trienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate
CID 134848021
tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]piperidine-1-carboxylate
CID 134848155
tert-butyl (4R,5S)-5-[(1S)-1-[(1R,2E,4E,6R,7R,10E,12Z,14E,17R,19S,21S,22R)-21-[tert-butyl(diphenyl)silyl]oxy-19-methoxy-3,6,13,16-tetramethyl-9-oxo-8-oxatricyclo[14.8.0.017,22]tetracosa-2,4,10,12,14,23-hexaen-7-yl]ethyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 135066740
tert-butyl (4R,5S)-5-[(1S)-1-[(1R,2E,4E,6R,7R,10E,12Z,14E,16R,17R,19S,21S,22R)-21-[tert-butyl(diphenyl)silyl]oxy-19-methoxy-3,6,13,16-tetramethyl-9-oxo-8-oxatricyclo[14.8.0.017,22]tetracosa-2,4,10,12,14,23-hexaen-7-yl]ethyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 24824418
tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-[(1E,3Z,5E)-7-methoxy-3-methyl-7-oxohepta-1,3,5-trienyl]-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-hydroxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 25179958
tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-1-formyl-7-methoxy-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 25179959
tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 25180339
tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-1-formyl-7-methoxy-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-4,7-dimethyl-3-triethylsilyloxyocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 25180340
tert-butyl (4R,5S)-5-[(1R)-1-[(1R,2E,4E,6R,7R,10E,12Z,14E,16R,17R,19S,21S,22R)-21-[tert-butyl(diphenyl)silyl]oxy-19-methoxy-3,6,13,16-tetramethyl-9-oxo-8-oxatricyclo[14.8.0.017,22]tetracosa-2,4,10,12,14,23-hexaen-7-yl]ethyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 102032509

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(1E,3Z,5E)-3-methyl-7-oxo-7-(2-trimethylsilylethoxy)hepta-1,3,5-trienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(1E,3Z,5E)-3-methyl-7-oxo-7-(2-trimethylsilylethoxy)hepta-1,3,5-trienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (CID 25180154) is tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(1E,3Z,5E)-3-methyl-7-oxo-7-(2-trimethylsilylethoxy)hepta-1,3,5-trienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(1E,3Z,5E)-3-methyl-7-oxo-7-(2-trimethylsilylethoxy)hepta-1,3,5-trienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(1E,3Z,5E)-3-methyl-7-oxo-7-(2-trimethylsilylethoxy)hepta-1,3,5-trienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is CO[C@@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2C=C[C@H](/C=C(C)/C=C/[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H]3OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]3C)[C@](C)(/C=C/C(C)=C\C=C\C(=O)OCC[Si](C)(C)C)[C@@H]2C1.
What is the InChIKey of tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(1E,3Z,5E)-3-methyl-7-oxo-7-(2-trimethylsilylethoxy)hepta-1,3,5-trienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is PFSVZEJCELGOKW-MCAYFDPDSA-N. The full InChI is InChI=1S/C68H107NO8Si3/c1-48(31-30-36-60(70)73-43-44-78(19,20)21)41-42-68(17)53(39-40-57-58(68)46-54(72-18)47-59(57)76-80(66(12,13)14,55-32-26-24-27-33-55)56-34-28-25-29-35-56)45-49(2)37-38-50(3)61(77-79(22,23)65(9,10)11)51(4)62-52(5)69(67(15,16)74-62)63(71)75-64(6,7)8/h24-42,45,50-54,57-59,61-62H,43-44,46-47H2,1-23H3/b36-30+,38-37+,42-41+,48-31-,49-45+/t50-,51+,52-,53-,54+,57-,58-,59+,61-,62+,68+/m1/s1.
What are the key properties of tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(1E,3Z,5E)-3-methyl-7-oxo-7-(2-trimethylsilylethoxy)hepta-1,3,5-trienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(1E,3Z,5E)-3-methyl-7-oxo-7-(2-trimethylsilylethoxy)hepta-1,3,5-trienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 1150.86 g/mol, XLogP of 16.03, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(1E,3Z,5E)-3-methyl-7-oxo-7-(2-trimethylsilylethoxy)hepta-1,3,5-trienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 25180154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).