prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3E)-3-[(2-methyl-4-pyridinyl)methylidene]-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C47H55N2O5PSi — CID 22977280

IUPACprop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3E)-3-[(2-methyl-4-pyridinyl)methylidene]-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESC=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@H]1CCC/C(=C\c2ccnc(C)c2)C1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H55N2O5PSi/c1-9-30-53-46(52)45(55(37-21-13-10-14-22-37,38-23-15-11-16-24-38)39-25-17-12-18-26-39)49-42(41(44(49)51)34(3)54-56(7,8)47(4,5)6)40-27-19-20-36(43(40)50)32-35-28-29-48-33(2)31-35/h9-18,21-26,28-29,31-32,34,40-42H,1,19-20,27,30H2,2-8H3/b36-32+/t34-,40-,41-,42-/m1/s1
InChIKeyDUTNALOIBLMTSZ-DPQJOWQASA-N
MW787.03 g/mol
LogP8.23
Rot. Bonds12

About prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3E)-3-[(2-methyl-4-pyridinyl)methylidene]-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3E)-3-[(2-methyl-4-pyridinyl)methylidene]-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 22977280) has the molecular formula C47H55N2O5PSi and a molecular weight of 787.03 g/mol. Its IUPAC name is prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3E)-3-[(2-methyl-4-pyridinyl)methylidene]-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3E)-3-[(2-methyl-4-pyridinyl)methylidene]-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
PubChem CID22977280
Molecular FormulaC47H55N2O5PSi
Molecular Weight787.03 g/mol
Exact Mass786.36
IUPAC Nameprop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3E)-3-[(2-methyl-4-pyridinyl)methylidene]-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESC=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@H]1CCC/C(=C\c2ccnc(C)c2)C1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H55N2O5PSi/c1-9-30-53-46(52)45(55(37-21-13-10-14-22-37,38-23-15-11-16-24-38)39-25-17-12-18-26-39)49-42(41(44(49)51)34(3)54-56(7,8)47(4,5)6)40-27-19-20-36(43(40)50)32-35-28-29-48-33(2)31-35/h9-18,21-26,28-29,31-32,34,40-42H,1,19-20,27,30H2,2-8H3/b36-32+/t34-,40-,41-,42-/m1/s1
InChIKeyDUTNALOIBLMTSZ-DPQJOWQASA-N
XLogP8.23
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.03
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3E)-3-[(2-methyl-4-pyridinyl)methylidene]-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The IUPAC name of prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3E)-3-[(2-methyl-4-pyridinyl)methylidene]-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 22977280) is prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3E)-3-[(2-methyl-4-pyridinyl)methylidene]-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.
What is the SMILES notation for prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3E)-3-[(2-methyl-4-pyridinyl)methylidene]-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The canonical SMILES for prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3E)-3-[(2-methyl-4-pyridinyl)methylidene]-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is C=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@H]1CCC/C(=C\c2ccnc(C)c2)C1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3E)-3-[(2-methyl-4-pyridinyl)methylidene]-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The InChIKey is DUTNALOIBLMTSZ-DPQJOWQASA-N. The full InChI is InChI=1S/C47H55N2O5PSi/c1-9-30-53-46(52)45(55(37-21-13-10-14-22-37,38-23-15-11-16-24-38)39-25-17-12-18-26-39)49-42(41(44(49)51)34(3)54-56(7,8)47(4,5)6)40-27-19-20-36(43(40)50)32-35-28-29-48-33(2)31-35/h9-18,21-26,28-29,31-32,34,40-42H,1,19-20,27,30H2,2-8H3/b36-32+/t34-,40-,41-,42-/m1/s1.
What are the key properties of prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3E)-3-[(2-methyl-4-pyridinyl)methylidene]-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3E)-3-[(2-methyl-4-pyridinyl)methylidene]-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 787.03 g/mol, XLogP of 8.23, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3E)-3-[(2-methyl-4-pyridinyl)methylidene]-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 22977280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).