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

C58H83NO8Si — CID 25179958

IUPACtert-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
SMILESCOC(=O)/C=C/C=C(C)\C=C\[C@@]1(C)[C@@H](/C=C(C)/C=C/[C@@H](C)[C@@H](O)[C@H](C)[C@@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]2C)C=C[C@H]2[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H](OC)C[C@H]21
InChIInChI=1S/C58H83NO8Si/c1-39(24-23-29-51(60)64-16)34-35-58(14)44(36-40(2)30-31-41(3)52(61)42(4)53-43(5)59(57(12,13)65-53)54(62)66-55(6,7)8)32-33-48-49(58)37-45(63-15)38-50(48)67-68(56(9,10)11,46-25-19-17-20-26-46)47-27-21-18-22-28-47/h17-36,41-45,48-50,52-53,61H,37-38H2,1-16H3/b29-23+,31-30+,35-34+,39-24-,40-36+/t41-,42+,43-,44-,45+,48-,49-,50+,52-,53+,58+/m1/s1
InChIKeyFQVYPHRXVNUXFC-XIXKHMENSA-N
MW950.39 g/mol
LogP11.29
Rot. Bonds15

About 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

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 (PubChem CID 25179958) has the molecular formula C58H83NO8Si and a molecular weight of 950.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID25179958
Molecular FormulaC58H83NO8Si
Molecular Weight950.39 g/mol
Exact Mass949.59
IUPAC Nametert-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
SMILESCOC(=O)/C=C/C=C(C)\C=C\[C@@]1(C)[C@@H](/C=C(C)/C=C/[C@@H](C)[C@@H](O)[C@H](C)[C@@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]2C)C=C[C@H]2[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H](OC)C[C@H]21
InChIInChI=1S/C58H83NO8Si/c1-39(24-23-29-51(60)64-16)34-35-58(14)44(36-40(2)30-31-41(3)52(61)42(4)53-43(5)59(57(12,13)65-53)54(62)66-55(6,7)8)32-33-48-49(58)37-45(63-15)38-50(48)67-68(56(9,10)11,46-25-19-17-20-26-46)47-27-21-18-22-28-47/h17-36,41-45,48-50,52-53,61H,37-38H2,1-16H3/b29-23+,31-30+,35-34+,39-24-,40-36+/t41-,42+,43-,44-,45+,48-,49-,50+,52-,53+,58+/m1/s1
InChIKeyFQVYPHRXVNUXFC-XIXKHMENSA-N
XLogP11.29
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.39
LogP ≤ 511.29
H-Bond Donors ≤ 51
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-[(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 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,9E,11E,13S,15S,17Z,19E,21Z,23E)-13-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-15,25-dimethoxy-4,7,18,21-tetramethyl-25-oxopentacosa-5,7,9,11,17,19,21,23-octaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 25179957
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-[(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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)/C=C/C=C(C)\C=C\[C@@]1(C)[C@@H](/C=C(C)/C=C/[C@@H](C)[C@@H](O)[C@H](C)[C@@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]2C)C=C[C@H]2[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H](OC)C[C@H]21.
What is the InChIKey of 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?
The InChIKey is FQVYPHRXVNUXFC-XIXKHMENSA-N. The full InChI is InChI=1S/C58H83NO8Si/c1-39(24-23-29-51(60)64-16)34-35-58(14)44(36-40(2)30-31-41(3)52(61)42(4)53-43(5)59(57(12,13)65-53)54(62)66-55(6,7)8)32-33-48-49(58)37-45(63-15)38-50(48)67-68(56(9,10)11,46-25-19-17-20-26-46)47-27-21-18-22-28-47/h17-36,41-45,48-50,52-53,61H,37-38H2,1-16H3/b29-23+,31-30+,35-34+,39-24-,40-36+/t41-,42+,43-,44-,45+,48-,49-,50+,52-,53+,58+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 950.39 g/mol, XLogP of 11.29, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25179958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).