(4S)-4-benzyl-3-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]-1,3-oxazolidin-2-one

C22H33NO4Si — CID 162397866

IUPAC(4S)-4-benzyl-3-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]-1,3-oxazolidin-2-one
SMILESC[C@H](C/C=C/C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H33NO4Si/c1-17(27-28(5,6)22(2,3)4)11-10-14-20(24)23-19(16-26-21(23)25)15-18-12-8-7-9-13-18/h7-10,12-14,17,19H,11,15-16H2,1-6H3/b14-10+/t17-,19+/m1/s1
InChIKeyIVGCHKCMIHXAGS-RIAACLELSA-N
MW403.60 g/mol
LogP4.93
Rot. Bonds7

About (4S)-4-benzyl-3-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 162397866) has the molecular formula C22H33NO4Si and a molecular weight of 403.60 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID162397866
Molecular FormulaC22H33NO4Si
Molecular Weight403.60 g/mol
Exact Mass403.22
IUPAC Name(4S)-4-benzyl-3-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]-1,3-oxazolidin-2-one
SMILESC[C@H](C/C=C/C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H33NO4Si/c1-17(27-28(5,6)22(2,3)4)11-10-14-20(24)23-19(16-26-21(23)25)15-18-12-8-7-9-13-18/h7-10,12-14,17,19H,11,15-16H2,1-6H3/b14-10+/t17-,19+/m1/s1
InChIKeyIVGCHKCMIHXAGS-RIAACLELSA-N
XLogP4.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.60
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]-1,3-oxazolidin-2-one (CID 162397866) is (4S)-4-benzyl-3-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]-1,3-oxazolidin-2-one is C[C@H](C/C=C/C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S)-4-benzyl-3-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is IVGCHKCMIHXAGS-RIAACLELSA-N. The full InChI is InChI=1S/C22H33NO4Si/c1-17(27-28(5,6)22(2,3)4)11-10-14-20(24)23-19(16-26-21(23)25)15-18-12-8-7-9-13-18/h7-10,12-14,17,19H,11,15-16H2,1-6H3/b14-10+/t17-,19+/m1/s1.
What are the key properties of (4S)-4-benzyl-3-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 403.60 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 162397866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).