prop-2-enyl 2-[(2R,3S)-2-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C40H44NO5PSi — CID 58844209

IUPACprop-2-enyl 2-[(2R,3S)-2-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESC=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]1CC(=O)c1cccc(C)c1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H44NO5PSi/c1-7-26-45-40(44)39(47(32-20-11-8-12-21-32,33-22-13-9-14-23-33)34-24-15-10-16-25-34)41-35(28-36(42)31-19-17-18-29(2)27-31)37(38(41)43)30(3)46-48(4,5)6/h7-25,27,30,35,37H,1,26,28H2,2-6H3/t30-,35-,37-/m1/s1
InChIKeyYPTMVFVJTZMRRF-XVQBCXLPSA-N
MW677.85 g/mol
LogP6.49
Rot. Bonds13

About prop-2-enyl 2-[(2R,3S)-2-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

prop-2-enyl 2-[(2R,3S)-2-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 58844209) has the molecular formula C40H44NO5PSi and a molecular weight of 677.85 g/mol. Its IUPAC name is prop-2-enyl 2-[(2R,3S)-2-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(2R,3S)-2-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
PubChem CID58844209
Molecular FormulaC40H44NO5PSi
Molecular Weight677.85 g/mol
Exact Mass677.27
IUPAC Nameprop-2-enyl 2-[(2R,3S)-2-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESC=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]1CC(=O)c1cccc(C)c1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H44NO5PSi/c1-7-26-45-40(44)39(47(32-20-11-8-12-21-32,33-22-13-9-14-23-33)34-24-15-10-16-25-34)41-35(28-36(42)31-19-17-18-29(2)27-31)37(38(41)43)30(3)46-48(4,5)6/h7-25,27,30,35,37H,1,26,28H2,2-6H3/t30-,35-,37-/m1/s1
InChIKeyYPTMVFVJTZMRRF-XVQBCXLPSA-N
XLogP6.49
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.85
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-2-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The IUPAC name of prop-2-enyl 2-[(2R,3S)-2-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 58844209) is prop-2-enyl 2-[(2R,3S)-2-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.
What is the SMILES notation for prop-2-enyl 2-[(2R,3S)-2-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The canonical SMILES for prop-2-enyl 2-[(2R,3S)-2-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-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@H]1CC(=O)c1cccc(C)c1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of prop-2-enyl 2-[(2R,3S)-2-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The InChIKey is YPTMVFVJTZMRRF-XVQBCXLPSA-N. The full InChI is InChI=1S/C40H44NO5PSi/c1-7-26-45-40(44)39(47(32-20-11-8-12-21-32,33-22-13-9-14-23-33)34-24-15-10-16-25-34)41-35(28-36(42)31-19-17-18-29(2)27-31)37(38(41)43)30(3)46-48(4,5)6/h7-25,27,30,35,37H,1,26,28H2,2-6H3/t30-,35-,37-/m1/s1.
What are the key properties of prop-2-enyl 2-[(2R,3S)-2-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
prop-2-enyl 2-[(2R,3S)-2-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 677.85 g/mol, XLogP of 6.49, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(2R,3S)-2-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 58844209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).