(4R)-3-[(Z,5S)-6-methyl-5-(nitromethyl)-2-triethylsilyloxyhept-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one

C24H36N2O6Si — CID 134959101

IUPAC(4R)-3-[(Z,5S)-6-methyl-5-(nitromethyl)-2-triethylsilyloxyhept-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCC[Si](CC)(CC)O/C(=C\C[C@H](C[N+](=O)[O-])C(C)C)C(=O)N1C(=O)OC[C@H]1c1ccccc1
InChIInChI=1S/C24H36N2O6Si/c1-6-33(7-2,8-3)32-22(15-14-20(18(4)5)16-25(29)30)23(27)26-21(17-31-24(26)28)19-12-10-9-11-13-19/h9-13,15,18,20-21H,6-8,14,16-17H2,1-5H3/b22-15-/t20-,21+/m1/s1
InChIKeyRSGZDYQKFCAUMG-LPJDDIMUSA-N
MW476.65 g/mol
LogP5.55
Rot. Bonds12

About (4R)-3-[(Z,5S)-6-methyl-5-(nitromethyl)-2-triethylsilyloxyhept-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one

(4R)-3-[(Z,5S)-6-methyl-5-(nitromethyl)-2-triethylsilyloxyhept-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 134959101) has the molecular formula C24H36N2O6Si and a molecular weight of 476.65 g/mol. Its IUPAC name is (4R)-3-[(Z,5S)-6-methyl-5-(nitromethyl)-2-triethylsilyloxyhept-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[(Z,5S)-6-methyl-5-(nitromethyl)-2-triethylsilyloxyhept-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID134959101
Molecular FormulaC24H36N2O6Si
Molecular Weight476.65 g/mol
Exact Mass476.23
IUPAC Name(4R)-3-[(Z,5S)-6-methyl-5-(nitromethyl)-2-triethylsilyloxyhept-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCC[Si](CC)(CC)O/C(=C\C[C@H](C[N+](=O)[O-])C(C)C)C(=O)N1C(=O)OC[C@H]1c1ccccc1
InChIInChI=1S/C24H36N2O6Si/c1-6-33(7-2,8-3)32-22(15-14-20(18(4)5)16-25(29)30)23(27)26-21(17-31-24(26)28)19-12-10-9-11-13-19/h9-13,15,18,20-21H,6-8,14,16-17H2,1-5H3/b22-15-/t20-,21+/m1/s1
InChIKeyRSGZDYQKFCAUMG-LPJDDIMUSA-N
XLogP5.55
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4R)-3-[(2S)-1-nitropropan-2-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 100948483
(4S)-3-[(E)-hex-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 101031105
3-(3-methylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 67991997
(4R)-3-[(E)-3-methylpent-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 101113986
methyl (E)-4-[2,3-dioxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propoxy]but-2-enoate
CID 25140666
4-phenyl-3-(2-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 59942448
(4S)-3-[(E)-2-methyl-4-phenylmethoxybut-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 25231256
(4S)-4-phenyl-3-[(2R)-2-[(1S)-1-phenylethyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 126708215
(4S)-3-[(2S)-2-[(1R)-1-hydroxyethyl]hexanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134837890
(3R,4S)-4-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]hept-6-enoic acid
CID 146545185
4-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]hept-6-enoic acid
CID 146545188
3-[(2R)-2-methyl-3-phenylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 145030895

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(Z,5S)-6-methyl-5-(nitromethyl)-2-triethylsilyloxyhept-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[(Z,5S)-6-methyl-5-(nitromethyl)-2-triethylsilyloxyhept-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 134959101) is (4R)-3-[(Z,5S)-6-methyl-5-(nitromethyl)-2-triethylsilyloxyhept-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[(Z,5S)-6-methyl-5-(nitromethyl)-2-triethylsilyloxyhept-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[(Z,5S)-6-methyl-5-(nitromethyl)-2-triethylsilyloxyhept-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one is CC[Si](CC)(CC)O/C(=C\C[C@H](C[N+](=O)[O-])C(C)C)C(=O)N1C(=O)OC[C@H]1c1ccccc1.
What is the InChIKey of (4R)-3-[(Z,5S)-6-methyl-5-(nitromethyl)-2-triethylsilyloxyhept-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is RSGZDYQKFCAUMG-LPJDDIMUSA-N. The full InChI is InChI=1S/C24H36N2O6Si/c1-6-33(7-2,8-3)32-22(15-14-20(18(4)5)16-25(29)30)23(27)26-21(17-31-24(26)28)19-12-10-9-11-13-19/h9-13,15,18,20-21H,6-8,14,16-17H2,1-5H3/b22-15-/t20-,21+/m1/s1.
What are the key properties of (4R)-3-[(Z,5S)-6-methyl-5-(nitromethyl)-2-triethylsilyloxyhept-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4R)-3-[(Z,5S)-6-methyl-5-(nitromethyl)-2-triethylsilyloxyhept-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 476.65 g/mol, XLogP of 5.55, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(Z,5S)-6-methyl-5-(nitromethyl)-2-triethylsilyloxyhept-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 134959101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).