benzhydryl (6R)-8-oxo-4,4-ditrityl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C58H45NO3S — CID 174274284

IUPACbenzhydryl (6R)-8-oxo-4,4-ditrityl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)C1=CC(C(c2ccccc2)(c2ccccc2)c2ccccc2)(C(c2ccccc2)(c2ccccc2)c2ccccc2)S[C@@H]2CC(=O)N12
InChIInChI=1S/C58H45NO3S/c60-52-41-53-59(52)51(55(61)62-54(43-25-9-1-10-26-43)44-27-11-2-12-28-44)42-56(63-53,57(45-29-13-3-14-30-45,46-31-15-4-16-32-46)47-33-17-5-18-34-47)58(48-35-19-6-20-36-48,49-37-21-7-22-38-49)50-39-23-8-24-40-50/h1-40,42,53-54H,41H2/t53-/m1/s1
InChIKeyVZWIXCUFOQPCFY-IONAWPRUSA-N
MW836.07 g/mol
LogP12.32
Rot. Bonds12

About benzhydryl (6R)-8-oxo-4,4-ditrityl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-8-oxo-4,4-ditrityl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 174274284) has the molecular formula C58H45NO3S and a molecular weight of 836.07 g/mol. Its IUPAC name is benzhydryl (6R)-8-oxo-4,4-ditrityl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R)-8-oxo-4,4-ditrityl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID174274284
Molecular FormulaC58H45NO3S
Molecular Weight836.07 g/mol
Exact Mass835.31
IUPAC Namebenzhydryl (6R)-8-oxo-4,4-ditrityl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)C1=CC(C(c2ccccc2)(c2ccccc2)c2ccccc2)(C(c2ccccc2)(c2ccccc2)c2ccccc2)S[C@@H]2CC(=O)N12
InChIInChI=1S/C58H45NO3S/c60-52-41-53-59(52)51(55(61)62-54(43-25-9-1-10-26-43)44-27-11-2-12-28-44)42-56(63-53,57(45-29-13-3-14-30-45,46-31-15-4-16-32-46)47-33-17-5-18-34-47)58(48-35-19-6-20-36-48,49-37-21-7-22-38-49)50-39-23-8-24-40-50/h1-40,42,53-54H,41H2/t53-/m1/s1
InChIKeyVZWIXCUFOQPCFY-IONAWPRUSA-N
XLogP12.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.07
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze benzhydryl (6R)-8-oxo-4,4-ditrityl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

benzhydryl 3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14525270
benzhydryl 3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 141141909
benzhydryl (7S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 53486295
benzhydryl (6S)-4-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67559024
benzhydryl (6R)-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154414476
benzhydryl (2S,3R,5S)-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 68582291
benzhydryl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
CID 174345017
(2,2-diphenylacetyl)oxymethyl (6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 151408563
benzhydryl (3S,7aR)-6-amino-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 155635623
benzhydryl (6R)-8-oxo-4-[(2-phenoxyacetyl)amino]-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154422763
benzhydryl 3-methylsulfonyloxy-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 174274282
benzhydryl (6S)-3-(bromomethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22848775

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-8-oxo-4,4-ditrityl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6R)-8-oxo-4,4-ditrityl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 174274284) is benzhydryl (6R)-8-oxo-4,4-ditrityl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6R)-8-oxo-4,4-ditrityl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6R)-8-oxo-4,4-ditrityl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(OC(c1ccccc1)c1ccccc1)C1=CC(C(c2ccccc2)(c2ccccc2)c2ccccc2)(C(c2ccccc2)(c2ccccc2)c2ccccc2)S[C@@H]2CC(=O)N12.
What is the InChIKey of benzhydryl (6R)-8-oxo-4,4-ditrityl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is VZWIXCUFOQPCFY-IONAWPRUSA-N. The full InChI is InChI=1S/C58H45NO3S/c60-52-41-53-59(52)51(55(61)62-54(43-25-9-1-10-26-43)44-27-11-2-12-28-44)42-56(63-53,57(45-29-13-3-14-30-45,46-31-15-4-16-32-46)47-33-17-5-18-34-47)58(48-35-19-6-20-36-48,49-37-21-7-22-38-49)50-39-23-8-24-40-50/h1-40,42,53-54H,41H2/t53-/m1/s1.
What are the key properties of benzhydryl (6R)-8-oxo-4,4-ditrityl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6R)-8-oxo-4,4-ditrityl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 836.07 g/mol, XLogP of 12.32, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R)-8-oxo-4,4-ditrityl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 174274284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).