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

C46H52ClN2O5PSi — CID 57013938

IUPACprop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R)-3-[(2-chloro-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]1CCCC(=Cc2ccnc(Cl)c2)C1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H52ClN2O5PSi/c1-8-29-53-45(52)44(55(35-20-12-9-13-21-35,36-22-14-10-15-23-36)37-24-16-11-17-25-37)49-41(40(43(49)51)32(2)54-56(6,7)46(3,4)5)38-26-18-19-34(42(38)50)30-33-27-28-48-39(47)31-33/h8-17,20-25,27-28,30-32,38,40-41H,1,18-19,26,29H2,2-7H3/t32-,38-,40-,41-/m1/s1
InChIKeyJDPDSKJSETYORG-YDFPILITSA-N
MW807.44 g/mol
LogP8.58
Rot. Bonds12

About prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R)-3-[(2-chloro-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)-3-[(2-chloro-4-pyridinyl)methylidene]-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 57013938) has the molecular formula C46H52ClN2O5PSi and a molecular weight of 807.44 g/mol. Its IUPAC name is prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R)-3-[(2-chloro-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)-3-[(2-chloro-4-pyridinyl)methylidene]-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
PubChem CID57013938
Molecular FormulaC46H52ClN2O5PSi
Molecular Weight807.44 g/mol
Exact Mass806.31
IUPAC Nameprop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R)-3-[(2-chloro-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]1CCCC(=Cc2ccnc(Cl)c2)C1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H52ClN2O5PSi/c1-8-29-53-45(52)44(55(35-20-12-9-13-21-35,36-22-14-10-15-23-36)37-24-16-11-17-25-37)49-41(40(43(49)51)32(2)54-56(6,7)46(3,4)5)38-26-18-19-34(42(38)50)30-33-27-28-48-39(47)31-33/h8-17,20-25,27-28,30-32,38,40-41H,1,18-19,26,29H2,2-7H3/t32-,38-,40-,41-/m1/s1
InChIKeyJDPDSKJSETYORG-YDFPILITSA-N
XLogP8.58
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.44
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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)-3-[(2-chloro-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)-3-[(2-chloro-4-pyridinyl)methylidene]-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 57013938) is prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R)-3-[(2-chloro-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)-3-[(2-chloro-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)-3-[(2-chloro-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]1CCCC(=Cc2ccnc(Cl)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)-3-[(2-chloro-4-pyridinyl)methylidene]-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The InChIKey is JDPDSKJSETYORG-YDFPILITSA-N. The full InChI is InChI=1S/C46H52ClN2O5PSi/c1-8-29-53-45(52)44(55(35-20-12-9-13-21-35,36-22-14-10-15-23-36)37-24-16-11-17-25-37)49-41(40(43(49)51)32(2)54-56(6,7)46(3,4)5)38-26-18-19-34(42(38)50)30-33-27-28-48-39(47)31-33/h8-17,20-25,27-28,30-32,38,40-41H,1,18-19,26,29H2,2-7H3/t32-,38-,40-,41-/m1/s1.
What are the key properties of prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R)-3-[(2-chloro-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)-3-[(2-chloro-4-pyridinyl)methylidene]-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 807.44 g/mol, XLogP of 8.58, 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)-3-[(2-chloro-4-pyridinyl)methylidene]-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 57013938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).