prop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-3-trimethylsilyloxy-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C22H39NO5Si2 — CID 10456599

IUPACprop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-3-trimethylsilyloxy-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(O[Si](C)(C)C)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12
InChIInChI=1S/C22H39NO5Si2/c1-12-13-26-21(25)18-19(28-29(7,8)9)14(2)17-16(20(24)23(17)18)15(3)27-30(10,11)22(4,5)6/h12,14-17H,1,13H2,2-11H3/t14-,15-,16-,17-/m1/s1
InChIKeyZGGMLYGAXRYDCC-QBPKDAKJSA-N
MW453.73 g/mol
LogP4.67
Rot. Bonds8

About prop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-3-trimethylsilyloxy-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-3-trimethylsilyloxy-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 10456599) has the molecular formula C22H39NO5Si2 and a molecular weight of 453.73 g/mol. Its IUPAC name is prop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-3-trimethylsilyloxy-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-3-trimethylsilyloxy-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID10456599
Molecular FormulaC22H39NO5Si2
Molecular Weight453.73 g/mol
Exact Mass453.24
IUPAC Nameprop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-3-trimethylsilyloxy-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(O[Si](C)(C)C)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12
InChIInChI=1S/C22H39NO5Si2/c1-12-13-26-21(25)18-19(28-29(7,8)9)14(2)17-16(20(24)23(17)18)15(3)27-30(10,11)22(4,5)6/h12,14-17H,1,13H2,2-11H3/t14-,15-,16-,17-/m1/s1
InChIKeyZGGMLYGAXRYDCC-QBPKDAKJSA-N
XLogP4.67
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.73
LogP ≤ 54.67
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'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-3-trimethylsilyloxy-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-3-trimethylsilyloxy-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 10456599) is prop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-3-trimethylsilyloxy-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-3-trimethylsilyloxy-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-3-trimethylsilyloxy-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(O[Si](C)(C)C)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12.
What is the InChIKey of prop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-3-trimethylsilyloxy-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is ZGGMLYGAXRYDCC-QBPKDAKJSA-N. The full InChI is InChI=1S/C22H39NO5Si2/c1-12-13-26-21(25)18-19(28-29(7,8)9)14(2)17-16(20(24)23(17)18)15(3)27-30(10,11)22(4,5)6/h12,14-17H,1,13H2,2-11H3/t14-,15-,16-,17-/m1/s1.
What are the key properties of prop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-3-trimethylsilyloxy-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-3-trimethylsilyloxy-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 453.73 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-3-trimethylsilyloxy-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10456599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).