N-[(Z,4S,7R)-8-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-hydroxy-7-methyl-8-oxooct-5-en-4-yl]-2,2,2-trichloroacetamide

C37H42Cl3FN2O6Si — CID 102325816

IUPACN-[(Z,4S,7R)-8-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-hydroxy-7-methyl-8-oxooct-5-en-4-yl]-2,2,2-trichloroacetamide
SMILESC[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)/C(O)=C(/F)[C@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C37H42Cl3FN2O6Si/c1-25(33(45)43-27(24-48-35(43)47)23-26-15-8-5-9-16-26)32(44)31(41)30(42-34(46)37(38,39)40)21-14-22-49-50(36(2,3)4,28-17-10-6-11-18-28)29-19-12-7-13-20-29/h5-13,15-20,25,27,30,44H,14,21-24H2,1-4H3,(H,42,46)/b32-31-/t25-,27-,30+/m1/s1
InChIKeyRCICQVQBLBHXQH-RDBPGCILSA-N
MW764.19 g/mol
LogP7.16
Rot. Bonds13

About N-[(Z,4S,7R)-8-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-hydroxy-7-methyl-8-oxooct-5-en-4-yl]-2,2,2-trichloroacetamide

N-[(Z,4S,7R)-8-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-hydroxy-7-methyl-8-oxooct-5-en-4-yl]-2,2,2-trichloroacetamide (PubChem CID 102325816) has the molecular formula C37H42Cl3FN2O6Si and a molecular weight of 764.19 g/mol. Its IUPAC name is N-[(Z,4S,7R)-8-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-hydroxy-7-methyl-8-oxooct-5-en-4-yl]-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-[(Z,4S,7R)-8-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-hydroxy-7-methyl-8-oxooct-5-en-4-yl]-2,2,2-trichloroacetamide
PubChem CID102325816
Molecular FormulaC37H42Cl3FN2O6Si
Molecular Weight764.19 g/mol
Exact Mass762.19
IUPAC NameN-[(Z,4S,7R)-8-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-hydroxy-7-methyl-8-oxooct-5-en-4-yl]-2,2,2-trichloroacetamide
SMILESC[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)/C(O)=C(/F)[C@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C37H42Cl3FN2O6Si/c1-25(33(45)43-27(24-48-35(43)47)23-26-15-8-5-9-16-26)32(44)31(41)30(42-34(46)37(38,39)40)21-14-22-49-50(36(2,3)4,28-17-10-6-11-18-28)29-19-12-7-13-20-29/h5-13,15-20,25,27,30,44H,14,21-24H2,1-4H3,(H,42,46)/b32-31-/t25-,27-,30+/m1/s1
InChIKeyRCICQVQBLBHXQH-RDBPGCILSA-N
XLogP7.16
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.19
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[(Z,4S,7R)-8-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-hydroxy-7-methyl-8-oxooct-5-en-4-yl]-2,2,2-trichloroacetamide with MolForge

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Related Compounds

(4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptanoyl]-1,3-oxazolidin-2-one
CID 12000541
(4R)-4-benzyl-3-[(2R,3S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxy-5-phenylpent-4-enoyl]-1,3-oxazolidin-2-one
CID 91372516
N-[(2R,5S)-6-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-fluoro-5-methyl-6-oxohex-3-en-2-yl]-2,2,2-trichloroacetamide
CID 57058199
N-[(Z,3S,6R)-7-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-fluoro-2,6-dimethyl-7-oxohept-4-en-3-yl]-2,2,2-trichloroacetamide
CID 118184396
(4R)-4-benzyl-3-[(2R,3R,4S,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-2,4,6-trimethylheptanoyl]-1,3-oxazolidin-2-one
CID 102325351
(4R)-4-benzyl-3-[(E,2R,3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-methylhex-4-enoyl]-1,3-oxazolidin-2-one
CID 11330400
(4S)-4-benzyl-3-[(Z,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,5-dimethylhex-4-enoyl]-1,3-oxazolidin-2-one
CID 11592251
(4R)-4-benzyl-3-[(2R)-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one
CID 10318531
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797
(4R)-4-benzyl-3-[(E,5R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-2-enoyl]-1,3-oxazolidin-2-one
CID 12018409
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522

Frequently Asked Questions

What is the IUPAC name of N-[(Z,4S,7R)-8-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-hydroxy-7-methyl-8-oxooct-5-en-4-yl]-2,2,2-trichloroacetamide?
The IUPAC name of N-[(Z,4S,7R)-8-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-hydroxy-7-methyl-8-oxooct-5-en-4-yl]-2,2,2-trichloroacetamide (CID 102325816) is N-[(Z,4S,7R)-8-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-hydroxy-7-methyl-8-oxooct-5-en-4-yl]-2,2,2-trichloroacetamide.
What is the SMILES notation for N-[(Z,4S,7R)-8-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-hydroxy-7-methyl-8-oxooct-5-en-4-yl]-2,2,2-trichloroacetamide?
The canonical SMILES for N-[(Z,4S,7R)-8-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-hydroxy-7-methyl-8-oxooct-5-en-4-yl]-2,2,2-trichloroacetamide is C[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)/C(O)=C(/F)[C@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(Z,4S,7R)-8-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-hydroxy-7-methyl-8-oxooct-5-en-4-yl]-2,2,2-trichloroacetamide?
The InChIKey is RCICQVQBLBHXQH-RDBPGCILSA-N. The full InChI is InChI=1S/C37H42Cl3FN2O6Si/c1-25(33(45)43-27(24-48-35(43)47)23-26-15-8-5-9-16-26)32(44)31(41)30(42-34(46)37(38,39)40)21-14-22-49-50(36(2,3)4,28-17-10-6-11-18-28)29-19-12-7-13-20-29/h5-13,15-20,25,27,30,44H,14,21-24H2,1-4H3,(H,42,46)/b32-31-/t25-,27-,30+/m1/s1.
What are the key properties of N-[(Z,4S,7R)-8-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-hydroxy-7-methyl-8-oxooct-5-en-4-yl]-2,2,2-trichloroacetamide?
N-[(Z,4S,7R)-8-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-hydroxy-7-methyl-8-oxooct-5-en-4-yl]-2,2,2-trichloroacetamide has a molecular weight of 764.19 g/mol, XLogP of 7.16, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z,4S,7R)-8-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-hydroxy-7-methyl-8-oxooct-5-en-4-yl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 102325816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).