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

C56H87NO7Si2 — CID 25179959

IUPACtert-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
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=O)[C@@H]2C1
InChIInChI=1S/C56H87NO7Si2/c1-38(30-31-39(2)49(64-65(18,19)53(8,9)10)40(3)50-41(4)57(55(14,15)61-50)51(59)62-52(5,6)7)34-42-32-33-46-47(56(42,16)37-58)35-43(60-17)36-48(46)63-66(54(11,12)13,44-26-22-20-23-27-44)45-28-24-21-25-29-45/h20-34,37,39-43,46-50H,35-36H2,1-19H3/b31-30+,38-34+/t39-,40+,41-,42-,43+,46-,47-,48+,49-,50+,56+/m1/s1
InChIKeyHALUAJOIYUHTIS-IONUOESTSA-N
MW942.48 g/mol
LogP12.29
Rot. Bonds14

About 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

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 (PubChem CID 25179959) has the molecular formula C56H87NO7Si2 and a molecular weight of 942.48 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-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.

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-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
PubChem CID25179959
Molecular FormulaC56H87NO7Si2
Molecular Weight942.48 g/mol
Exact Mass941.60
IUPAC Nametert-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
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=O)[C@@H]2C1
InChIInChI=1S/C56H87NO7Si2/c1-38(30-31-39(2)49(64-65(18,19)53(8,9)10)40(3)50-41(4)57(55(14,15)61-50)51(59)62-52(5,6)7)34-42-32-33-46-47(56(42,16)37-58)35-43(60-17)36-48(46)63-66(54(11,12)13,44-26-22-20-23-27-44)45-28-24-21-25-29-45/h20-34,37,39-43,46-50H,35-36H2,1-19H3/b31-30+,38-34+/t39-,40+,41-,42-,43+,46-,47-,48+,49-,50+,56+/m1/s1
InChIKeyHALUAJOIYUHTIS-IONUOESTSA-N
XLogP12.29
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.48
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': '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-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 with MolForge

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Related Compounds

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-[(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
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-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?
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-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) is 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.
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-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?
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-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 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=O)[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-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?
The InChIKey is HALUAJOIYUHTIS-IONUOESTSA-N. The full InChI is InChI=1S/C56H87NO7Si2/c1-38(30-31-39(2)49(64-65(18,19)53(8,9)10)40(3)50-41(4)57(55(14,15)61-50)51(59)62-52(5,6)7)34-42-32-33-46-47(56(42,16)37-58)35-43(60-17)36-48(46)63-66(54(11,12)13,44-26-22-20-23-27-44)45-28-24-21-25-29-45/h20-34,37,39-43,46-50H,35-36H2,1-19H3/b31-30+,38-34+/t39-,40+,41-,42-,43+,46-,47-,48+,49-,50+,56+/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-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?
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 has a molecular weight of 942.48 g/mol, XLogP of 12.29, 14 rotatable bonds, 0 hydrogen bond donors, and 7 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-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 is sourced from PubChem (CID 25179959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).