benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H24N2O6S — CID 12911703

IUPACbenzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO[C@]1(N)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(C)=O)CS[C@@H]21
InChIInChI=1S/C24H24N2O6S/c1-15(27)31-13-18-14-33-23-24(25,30-2)22(29)26(23)19(18)21(28)32-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,20,23H,13-14,25H2,1-2H3/t23-,24-/m1/s1
InChIKeyOSUKJTKNGIXQLU-DNQXCXABSA-N
MW468.53 g/mol
LogP2.35
Rot. Bonds7

About benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 12911703) has the molecular formula C24H24N2O6S and a molecular weight of 468.53 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID12911703
Molecular FormulaC24H24N2O6S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Namebenzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO[C@]1(N)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(C)=O)CS[C@@H]21
InChIInChI=1S/C24H24N2O6S/c1-15(27)31-13-18-14-33-23-24(25,30-2)22(29)26(23)19(18)21(28)32-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,20,23H,13-14,25H2,1-2H3/t23-,24-/m1/s1
InChIKeyOSUKJTKNGIXQLU-DNQXCXABSA-N
XLogP2.35
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl (6R,7S)-7-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12774319
benzhydryl (6R,7R)-7-acetyloxy-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 22818092
benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-7-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22819857
(6R)-3-(acetyloxymethyl)-7-amino-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carbodithioic acid
CID 54201571
3-[[(6R,7R)-3-(acetyloxymethyl)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-3-oxo-2-phenylpropanoic acid
CID 22818056
benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10599183
benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-ethynyl-8-oxo-7-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 134884742
(6R)-3-(acetyloxymethyl)-7-amino-8-oxo-7-phenoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57272018
benzhydryl 3-(acetyloxymethyl)-7-(2,6-dioxopiperidin-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11444012
benzhydryl (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57245763
benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-(hydroxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22817944
benzhydryl (6R,7Z)-3-(acetyloxymethyl)-7-(bromomethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 102242142

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 12911703) is benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO[C@]1(N)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(C)=O)CS[C@@H]21.
What is the InChIKey of benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is OSUKJTKNGIXQLU-DNQXCXABSA-N. The full InChI is InChI=1S/C24H24N2O6S/c1-15(27)31-13-18-14-33-23-24(25,30-2)22(29)26(23)19(18)21(28)32-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,20,23H,13-14,25H2,1-2H3/t23-,24-/m1/s1.
What are the key properties of benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 468.53 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 12911703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).