(4-methoxyphenyl)methyl 2-[(2R,3S)-2-[(2R)-4-acetyloxy-3-oxobutan-2-yl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate

C42H48NO8PSi — CID 15708792

IUPAC(4-methoxyphenyl)methyl 2-[(2R,3S)-2-[(2R)-4-acetyloxy-3-oxobutan-2-yl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate
SMILESCOc1ccc(COC(=O)C(N2C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2[C@@H](C)C(=O)COC(C)=O)=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H48NO8PSi/c1-29(37(45)28-49-31(3)44)39-38(30(2)51-53(5,6)7)40(46)43(39)41(42(47)50-27-32-23-25-33(48-4)26-24-32)52(34-17-11-8-12-18-34,35-19-13-9-14-20-35)36-21-15-10-16-22-36/h8-26,29-30,38-39H,27-28H2,1-7H3/t29-,30+,38+,39+/m0/s1
InChIKeyPCLDPCGXUQCNOG-YJIPYHIRSA-N
MW753.91 g/mol
LogP5.70
Rot. Bonds15

About (4-methoxyphenyl)methyl 2-[(2R,3S)-2-[(2R)-4-acetyloxy-3-oxobutan-2-yl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate

(4-methoxyphenyl)methyl 2-[(2R,3S)-2-[(2R)-4-acetyloxy-3-oxobutan-2-yl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate (PubChem CID 15708792) has the molecular formula C42H48NO8PSi and a molecular weight of 753.91 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-[(2R,3S)-2-[(2R)-4-acetyloxy-3-oxobutan-2-yl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-[(2R,3S)-2-[(2R)-4-acetyloxy-3-oxobutan-2-yl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate
PubChem CID15708792
Molecular FormulaC42H48NO8PSi
Molecular Weight753.91 g/mol
Exact Mass753.29
IUPAC Name(4-methoxyphenyl)methyl 2-[(2R,3S)-2-[(2R)-4-acetyloxy-3-oxobutan-2-yl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate
SMILESCOc1ccc(COC(=O)C(N2C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2[C@@H](C)C(=O)COC(C)=O)=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H48NO8PSi/c1-29(37(45)28-49-31(3)44)39-38(30(2)51-53(5,6)7)40(46)43(39)41(42(47)50-27-32-23-25-33(48-4)26-24-32)52(34-17-11-8-12-18-34,35-19-13-9-14-20-35)36-21-15-10-16-22-36/h8-26,29-30,38-39H,27-28H2,1-7H3/t29-,30+,38+,39+/m0/s1
InChIKeyPCLDPCGXUQCNOG-YJIPYHIRSA-N
XLogP5.70
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.91
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-3-oxo-4-trityloxybutan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 10931100
(4-methoxyphenyl)methyl 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-(3-hydroxy-2-oxo-3-phenylpropyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 10508935
(4-methoxyphenyl)methyl (2S)-2-[acetyloxy-[(3S,4R)-1-[2-[(4-methoxyphenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-2-oxo-4-tritylsulfanylazetidin-3-yl]methyl]azetidine-1-carboxylate
CID 88663362
(4-nitrophenyl)methyl 2-[3-(1-acetyloxyethyl)-2-oxo-4-sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88695989
(4-nitrophenyl)methyl 2-[(2R,3S)-2-[1-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-2-oxopropyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 57199795
(4-nitrophenyl)methyl 2-[3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxo-4-sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88643873
benzyl 2-[(3S,4S)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 54112582
(4-nitrophenyl)methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 87959282
2-[(2R,3S)-2-[2-[4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid
CID 87829099
(4-nitrophenyl)methyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;pyridine
CID 87960158
(4-nitrophenyl)methyl 2-[(2S)-2-(2-acetyloxyacetyl)sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88697185
(4-nitrophenyl)methyl 2-[2-(2-acetyloxyacetyl)sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 57188267

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-[(2R,3S)-2-[(2R)-4-acetyloxy-3-oxobutan-2-yl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate?
The IUPAC name of (4-methoxyphenyl)methyl 2-[(2R,3S)-2-[(2R)-4-acetyloxy-3-oxobutan-2-yl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate (CID 15708792) is (4-methoxyphenyl)methyl 2-[(2R,3S)-2-[(2R)-4-acetyloxy-3-oxobutan-2-yl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-[(2R,3S)-2-[(2R)-4-acetyloxy-3-oxobutan-2-yl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-[(2R,3S)-2-[(2R)-4-acetyloxy-3-oxobutan-2-yl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate is COc1ccc(COC(=O)C(N2C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2[C@@H](C)C(=O)COC(C)=O)=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2-[(2R,3S)-2-[(2R)-4-acetyloxy-3-oxobutan-2-yl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate?
The InChIKey is PCLDPCGXUQCNOG-YJIPYHIRSA-N. The full InChI is InChI=1S/C42H48NO8PSi/c1-29(37(45)28-49-31(3)44)39-38(30(2)51-53(5,6)7)40(46)43(39)41(42(47)50-27-32-23-25-33(48-4)26-24-32)52(34-17-11-8-12-18-34,35-19-13-9-14-20-35)36-21-15-10-16-22-36/h8-26,29-30,38-39H,27-28H2,1-7H3/t29-,30+,38+,39+/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl 2-[(2R,3S)-2-[(2R)-4-acetyloxy-3-oxobutan-2-yl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate?
(4-methoxyphenyl)methyl 2-[(2R,3S)-2-[(2R)-4-acetyloxy-3-oxobutan-2-yl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate has a molecular weight of 753.91 g/mol, XLogP of 5.70, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-[(2R,3S)-2-[(2R)-4-acetyloxy-3-oxobutan-2-yl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate is sourced from PubChem (CID 15708792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).