methyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C17H27NO6S2Si — CID 154413819

IUPACmethyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(COC=O)SS[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12
InChIInChI=1S/C17H27NO6S2Si/c1-10(24-27(6,7)17(2,3)4)12-14(20)18-13(16(21)22-5)11(8-23-9-19)25-26-15(12)18/h9-10,12,15H,8H2,1-7H3/t10-,12+,15-/m1/s1
InChIKeySRXBFUUJUYFRRQ-IFUGULHKSA-N
MW433.62 g/mol
LogP3.13
Rot. Bonds7

About methyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

methyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 154413819) has the molecular formula C17H27NO6S2Si and a molecular weight of 433.62 g/mol. Its IUPAC name is methyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID154413819
Molecular FormulaC17H27NO6S2Si
Molecular Weight433.62 g/mol
Exact Mass433.10
IUPAC Namemethyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(COC=O)SS[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12
InChIInChI=1S/C17H27NO6S2Si/c1-10(24-27(6,7)17(2,3)4)12-14(20)18-13(16(21)22-5)11(8-23-9-19)25-26-15(12)18/h9-10,12,15H,8H2,1-7H3/t10-,12+,15-/m1/s1
InChIKeySRXBFUUJUYFRRQ-IFUGULHKSA-N
XLogP3.13
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

tert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154413820
methyl (6R,7S)-3-(2-bromoethyl)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154413243
tert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(carbamoyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154413252
CID 45278229
CID 45278229
(5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67684120
(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(3-chloropropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70347659
methyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 14257185
CID 45278228
CID 45278228
(5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67683914
prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139687586
O-prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate
CID 139601889
CID 45278232
CID 45278232

Frequently Asked Questions

What is the IUPAC name of methyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 154413819) is methyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)C1=C(COC=O)SS[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12.
What is the InChIKey of methyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is SRXBFUUJUYFRRQ-IFUGULHKSA-N. The full InChI is InChI=1S/C17H27NO6S2Si/c1-10(24-27(6,7)17(2,3)4)12-14(20)18-13(16(21)22-5)11(8-23-9-19)25-26-15(12)18/h9-10,12,15H,8H2,1-7H3/t10-,12+,15-/m1/s1.
What are the key properties of methyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
methyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 433.62 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 154413819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).