prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-8,11-dithia-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate

C17H25NO4S2Si — CID 15238387

IUPACprop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-8,11-dithia-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate
SMILESC=CCOC(=O)C1=C2SCCS[C@H]2[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12
InChIInChI=1S/C17H25NO4S2Si/c1-6-7-21-17(20)13-15-14(23-8-9-24-15)12-11(16(19)18(12)13)10(2)22-25(3,4)5/h6,10-12,14H,1,7-9H2,2-5H3/t10-,11-,12+,14+/m1/s1
InChIKeyMKYXYPUWYRUTNX-NMKXLXIOSA-N
MW399.61 g/mol
LogP2.86
Rot. Bonds6

About prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-8,11-dithia-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate

prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-8,11-dithia-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate (PubChem CID 15238387) has the molecular formula C17H25NO4S2Si and a molecular weight of 399.61 g/mol. Its IUPAC name is prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-8,11-dithia-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-8,11-dithia-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate
PubChem CID15238387
Molecular FormulaC17H25NO4S2Si
Molecular Weight399.61 g/mol
Exact Mass399.10
IUPAC Nameprop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-8,11-dithia-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate
SMILESC=CCOC(=O)C1=C2SCCS[C@H]2[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12
InChIInChI=1S/C17H25NO4S2Si/c1-6-7-21-17(20)13-15-14(23-8-9-24-15)12-11(16(19)18(12)13)10(2)22-25(3,4)5/h6,10-12,14H,1,7-9H2,2-5H3/t10-,11-,12+,14+/m1/s1
InChIKeyMKYXYPUWYRUTNX-NMKXLXIOSA-N
XLogP2.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.61
LogP ≤ 52.86
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'}

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Related Compounds

prop-2-enyl (1R,2S,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-8-thia-5-azatricyclo[5.3.0.02,5]dec-6-ene-6-carboxylate
CID 15238330
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
prop-2-enyl (5R,6S)-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844447
prop-2-enyl (1S,5R,8aS,8bR)-1-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-propan-2-yloxy-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 67690028
prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl)-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11767204
prop-2-enyl (5R,6S)-3-[4-(ethylcarbamoylamino)phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844445
prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-[(6S)-6-propan-2-yl-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 86592504
prop-2-enyl (4R,5S,6S)-3-[[4-[(2R)-2-(chloromethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58781957
prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-[(3R,5S)-1-prop-2-enoxycarbonyl-5-(prop-2-enoxycarbonyloxymethyl)pyrrolidin-3-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139994968
prop-2-enyl (4S,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-(sulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 164848391
prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(chloromethyl)-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 86592511
prop-2-enyl (4R,5S,6S)-3-[[4-[(2R)-2-(chloromethyl)-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 69350233

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-8,11-dithia-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate?
The IUPAC name of prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-8,11-dithia-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate (CID 15238387) is prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-8,11-dithia-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate.
What is the SMILES notation for prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-8,11-dithia-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate?
The canonical SMILES for prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-8,11-dithia-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate is C=CCOC(=O)C1=C2SCCS[C@H]2[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12.
What is the InChIKey of prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-8,11-dithia-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate?
The InChIKey is MKYXYPUWYRUTNX-NMKXLXIOSA-N. The full InChI is InChI=1S/C17H25NO4S2Si/c1-6-7-21-17(20)13-15-14(23-8-9-24-15)12-11(16(19)18(12)13)10(2)22-25(3,4)5/h6,10-12,14H,1,7-9H2,2-5H3/t10-,11-,12+,14+/m1/s1.
What are the key properties of prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-8,11-dithia-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate?
prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-8,11-dithia-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate has a molecular weight of 399.61 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-8,11-dithia-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate is sourced from PubChem (CID 15238387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).