(2,2-diphenylacetyl)oxymethyl (6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H17NO5S2 — CID 151408563

IUPAC(2,2-diphenylacetyl)oxymethyl (6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(OCOC(=O)C(c1ccccc1)c1ccccc1)C1=CSS[C@@H]2CC(=O)N12
InChIInChI=1S/C21H17NO5S2/c23-17-11-18-22(17)16(12-28-29-18)20(24)26-13-27-21(25)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,12,18-19H,11,13H2/t18-/m1/s1
InChIKeyOYAAMJHMNOSWPB-GOSISDBHSA-N
MW427.50 g/mol
LogP3.66
Rot. Bonds6

About (2,2-diphenylacetyl)oxymethyl (6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(2,2-diphenylacetyl)oxymethyl (6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 151408563) has the molecular formula C21H17NO5S2 and a molecular weight of 427.50 g/mol. Its IUPAC name is (2,2-diphenylacetyl)oxymethyl (6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(2,2-diphenylacetyl)oxymethyl (6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID151408563
Molecular FormulaC21H17NO5S2
Molecular Weight427.50 g/mol
Exact Mass427.05
IUPAC Name(2,2-diphenylacetyl)oxymethyl (6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(OCOC(=O)C(c1ccccc1)c1ccccc1)C1=CSS[C@@H]2CC(=O)N12
InChIInChI=1S/C21H17NO5S2/c23-17-11-18-22(17)16(12-28-29-18)20(24)26-13-27-21(25)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,12,18-19H,11,13H2/t18-/m1/s1
InChIKeyOYAAMJHMNOSWPB-GOSISDBHSA-N
XLogP3.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2,2-diphenylacetyl)oxymethyl 2,2-diphenylacetate
CID 15332487
prop-2-enyl (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 54405156
2-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxyacetic acid
CID 152568147
benzhydryl 3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 141141909
(5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxamide
CID 67837826
2-aminoethylsulfanylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154414607
benzhydryl (6R)-8-oxo-4,4-ditrityl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 174274284
benzyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22821436
benzhydryl 3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14525270
N-(1-ethyl-5-oxopyrrolidin-3-yl)-2,2-diphenylacetamide
CID 136546634
oxan-2-ylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 150039459
(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,2-diphenylacetate
CID 20946527

Frequently Asked Questions

What is the IUPAC name of (2,2-diphenylacetyl)oxymethyl (6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (2,2-diphenylacetyl)oxymethyl (6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 151408563) is (2,2-diphenylacetyl)oxymethyl (6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (2,2-diphenylacetyl)oxymethyl (6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (2,2-diphenylacetyl)oxymethyl (6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(OCOC(=O)C(c1ccccc1)c1ccccc1)C1=CSS[C@@H]2CC(=O)N12.
What is the InChIKey of (2,2-diphenylacetyl)oxymethyl (6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is OYAAMJHMNOSWPB-GOSISDBHSA-N. The full InChI is InChI=1S/C21H17NO5S2/c23-17-11-18-22(17)16(12-28-29-18)20(24)26-13-27-21(25)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,12,18-19H,11,13H2/t18-/m1/s1.
What are the key properties of (2,2-diphenylacetyl)oxymethyl (6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(2,2-diphenylacetyl)oxymethyl (6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-diphenylacetyl)oxymethyl (6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 151408563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).