prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[(2R)-2,3-dihydro-1-benzofuran-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C44H50NO6PSi — CID 10628856

IUPACprop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[(2R)-2,3-dihydro-1-benzofuran-2-yl]-2-oxoethyl]-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]1CC(=O)[C@H]1Cc2ccccc2O1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H50NO6PSi/c1-8-28-49-43(48)42(52(33-21-12-9-13-22-33,34-23-14-10-15-24-34)35-25-16-11-17-26-35)45-36(30-37(46)39-29-32-20-18-19-27-38(32)50-39)40(41(45)47)31(2)51-53(6,7)44(3,4)5/h8-27,31,36,39-40H,1,28-30H2,2-7H3/t31-,36-,39-,40-/m1/s1
InChIKeyRTBPNUNQNNHOPG-NYBMHXGSSA-N
MW747.95 g/mol
LogP7.04
Rot. Bonds13

About prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[(2R)-2,3-dihydro-1-benzofuran-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[(2R)-2,3-dihydro-1-benzofuran-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 10628856) has the molecular formula C44H50NO6PSi and a molecular weight of 747.95 g/mol. Its IUPAC name is prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[(2R)-2,3-dihydro-1-benzofuran-2-yl]-2-oxoethyl]-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-[2-[(2R)-2,3-dihydro-1-benzofuran-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
PubChem CID10628856
Molecular FormulaC44H50NO6PSi
Molecular Weight747.95 g/mol
Exact Mass747.31
IUPAC Nameprop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[(2R)-2,3-dihydro-1-benzofuran-2-yl]-2-oxoethyl]-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]1CC(=O)[C@H]1Cc2ccccc2O1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H50NO6PSi/c1-8-28-49-43(48)42(52(33-21-12-9-13-22-33,34-23-14-10-15-24-34)35-25-16-11-17-26-35)45-36(30-37(46)39-29-32-20-18-19-27-38(32)50-39)40(41(45)47)31(2)51-53(6,7)44(3,4)5/h8-27,31,36,39-40H,1,28-30H2,2-7H3/t31-,36-,39-,40-/m1/s1
InChIKeyRTBPNUNQNNHOPG-NYBMHXGSSA-N
XLogP7.04
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.95
LogP ≤ 57.04
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': '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-[2-[(2R)-2,3-dihydro-1-benzofuran-2-yl]-2-oxoethyl]-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-[2-[(2R)-2,3-dihydro-1-benzofuran-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 10628856) is prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[(2R)-2,3-dihydro-1-benzofuran-2-yl]-2-oxoethyl]-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-[2-[(2R)-2,3-dihydro-1-benzofuran-2-yl]-2-oxoethyl]-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-[2-[(2R)-2,3-dihydro-1-benzofuran-2-yl]-2-oxoethyl]-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]1CC(=O)[C@H]1Cc2ccccc2O1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[(2R)-2,3-dihydro-1-benzofuran-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The InChIKey is RTBPNUNQNNHOPG-NYBMHXGSSA-N. The full InChI is InChI=1S/C44H50NO6PSi/c1-8-28-49-43(48)42(52(33-21-12-9-13-22-33,34-23-14-10-15-24-34)35-25-16-11-17-26-35)45-36(30-37(46)39-29-32-20-18-19-27-38(32)50-39)40(41(45)47)31(2)51-53(6,7)44(3,4)5/h8-27,31,36,39-40H,1,28-30H2,2-7H3/t31-,36-,39-,40-/m1/s1.
What are the key properties of prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[(2R)-2,3-dihydro-1-benzofuran-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[(2R)-2,3-dihydro-1-benzofuran-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 747.95 g/mol, XLogP of 7.04, 13 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-[2-[(2R)-2,3-dihydro-1-benzofuran-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 10628856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).