prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-5,7-dimethyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetate

C28H39NO6Si — CID 139612990

IUPACprop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-5,7-dimethyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetate
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@H]1CCc2c(C)cc(C)cc2C1=O
InChIInChI=1S/C28H39NO6Si/c1-10-13-34-27(33)26(32)29-23(22(25(29)31)18(4)35-36(8,9)28(5,6)7)20-12-11-19-17(3)14-16(2)15-21(19)24(20)30/h10,14-15,18,20,22-23H,1,11-13H2,2-9H3/t18-,20-,22-,23-/m1/s1
InChIKeyIDORICPZVHURRG-KPUOSGPGSA-N
MW513.71 g/mol
LogP4.54
Rot. Bonds6

About prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-5,7-dimethyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetate

prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-5,7-dimethyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetate (PubChem CID 139612990) has the molecular formula C28H39NO6Si and a molecular weight of 513.71 g/mol. Its IUPAC name is prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-5,7-dimethyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-5,7-dimethyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetate
PubChem CID139612990
Molecular FormulaC28H39NO6Si
Molecular Weight513.71 g/mol
Exact Mass513.25
IUPAC Nameprop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-5,7-dimethyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetate
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@H]1CCc2c(C)cc(C)cc2C1=O
InChIInChI=1S/C28H39NO6Si/c1-10-13-34-27(33)26(32)29-23(22(25(29)31)18(4)35-36(8,9)28(5,6)7)20-12-11-19-17(3)14-16(2)15-21(19)24(20)30/h10,14-15,18,20,22-23H,1,11-13H2,2-9H3/t18-,20-,22-,23-/m1/s1
InChIKeyIDORICPZVHURRG-KPUOSGPGSA-N
XLogP4.54
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.71
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(2R)-5,7-dimethyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetate?
The IUPAC name of prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-5,7-dimethyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetate (CID 139612990) is prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-5,7-dimethyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetate.
What is the SMILES notation for prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-5,7-dimethyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetate?
The canonical SMILES for prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-5,7-dimethyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetate is C=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@H]1CCc2c(C)cc(C)cc2C1=O.
What is the InChIKey of prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-5,7-dimethyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetate?
The InChIKey is IDORICPZVHURRG-KPUOSGPGSA-N. The full InChI is InChI=1S/C28H39NO6Si/c1-10-13-34-27(33)26(32)29-23(22(25(29)31)18(4)35-36(8,9)28(5,6)7)20-12-11-19-17(3)14-16(2)15-21(19)24(20)30/h10,14-15,18,20,22-23H,1,11-13H2,2-9H3/t18-,20-,22-,23-/m1/s1.
What are the key properties of prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-5,7-dimethyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetate?
prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-5,7-dimethyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetate has a molecular weight of 513.71 g/mol, XLogP of 4.54, 6 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-[(2R)-5,7-dimethyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 139612990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).