prop-2-enyl 2-[(2R,3S)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C42H45N2O7PSi — CID 59008957

IUPACprop-2-enyl 2-[(2R,3S)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-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)c1ccc2c(c1)N(C)C(=O)CO2)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H45N2O7PSi/c1-7-25-49-42(48)41(52(31-17-11-8-12-18-31,32-19-13-9-14-20-32)33-21-15-10-16-22-33)44-35(39(40(44)47)29(2)51-53(4,5)6)27-36(45)30-23-24-37-34(26-30)43(3)38(46)28-50-37/h7-24,26,29,35,39H,1,25,27-28H2,2-6H3/t29-,35-,39-/m1/s1
InChIKeyVLDBNICWERDCEL-ZSBUMZHCSA-N
MW748.89 g/mol
LogP5.53
Rot. Bonds13

About prop-2-enyl 2-[(2R,3S)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

prop-2-enyl 2-[(2R,3S)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 59008957) has the molecular formula C42H45N2O7PSi and a molecular weight of 748.89 g/mol. Its IUPAC name is prop-2-enyl 2-[(2R,3S)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-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-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
PubChem CID59008957
Molecular FormulaC42H45N2O7PSi
Molecular Weight748.89 g/mol
Exact Mass748.27
IUPAC Nameprop-2-enyl 2-[(2R,3S)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-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)c1ccc2c(c1)N(C)C(=O)CO2)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H45N2O7PSi/c1-7-25-49-42(48)41(52(31-17-11-8-12-18-31,32-19-13-9-14-20-32)33-21-15-10-16-22-33)44-35(39(40(44)47)29(2)51-53(4,5)6)27-36(45)30-23-24-37-34(26-30)43(3)38(46)28-50-37/h7-24,26,29,35,39H,1,25,27-28H2,2-6H3/t29-,35-,39-/m1/s1
InChIKeyVLDBNICWERDCEL-ZSBUMZHCSA-N
XLogP5.53
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.89
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-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-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 59008957) is prop-2-enyl 2-[(2R,3S)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-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-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-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-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-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)c1ccc2c(c1)N(C)C(=O)CO2)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of prop-2-enyl 2-[(2R,3S)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The InChIKey is VLDBNICWERDCEL-ZSBUMZHCSA-N. The full InChI is InChI=1S/C42H45N2O7PSi/c1-7-25-49-42(48)41(52(31-17-11-8-12-18-31,32-19-13-9-14-20-32)33-21-15-10-16-22-33)44-35(39(40(44)47)29(2)51-53(4,5)6)27-36(45)30-23-24-37-34(26-30)43(3)38(46)28-50-37/h7-24,26,29,35,39H,1,25,27-28H2,2-6H3/t29-,35-,39-/m1/s1.
What are the key properties of prop-2-enyl 2-[(2R,3S)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
prop-2-enyl 2-[(2R,3S)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 748.89 g/mol, XLogP of 5.53, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(2R,3S)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 59008957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).