7-oxabicyclo[4.1.0]hepta-1,3,5-triene;1,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C18H18Cl3IN2O5S — CID 88797352

IUPAC7-oxabicyclo[4.1.0]hepta-1,3,5-triene;1,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)NC1(C(=O)OC(Cl)C(Cl)Cl)N2C(=O)C[C@H]2SC1(C)CI.c1ccc2c(c1)O2
InChIInChI=1S/C12H14Cl3IN2O4S.C6H4O/c1-5(19)17-12(10(21)22-9(15)8(13)14)11(2,4-16)23-7-3-6(20)18(7)12;1-2-4-6-5(3-1)7-6/h7-9H,3-4H2,1-2H3,(H,17,19);1-4H/t7-,9?,11?,12?;/m1./s1
InChIKeyBNYAUDULQJVQBO-CJUQOQEKSA-N
MW607.68 g/mol
LogP4.02
Rot. Bonds5

About 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;1,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

7-oxabicyclo[4.1.0]hepta-1,3,5-triene;1,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88797352) has the molecular formula C18H18Cl3IN2O5S and a molecular weight of 607.68 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;1,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]hepta-1,3,5-triene;1,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID88797352
Molecular FormulaC18H18Cl3IN2O5S
Molecular Weight607.68 g/mol
Exact Mass605.90
IUPAC Name7-oxabicyclo[4.1.0]hepta-1,3,5-triene;1,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)NC1(C(=O)OC(Cl)C(Cl)Cl)N2C(=O)C[C@H]2SC1(C)CI.c1ccc2c(c1)O2
InChIInChI=1S/C12H14Cl3IN2O4S.C6H4O/c1-5(19)17-12(10(21)22-9(15)8(13)14)11(2,4-16)23-7-3-6(20)18(7)12;1-2-4-6-5(3-1)7-6/h7-9H,3-4H2,1-2H3,(H,17,19);1-4H/t7-,9?,11?,12?;/m1./s1
InChIKeyBNYAUDULQJVQBO-CJUQOQEKSA-N
XLogP4.02
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.68
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;1,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;1,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;1,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88797352) is 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;1,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;1,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;1,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(=O)NC1(C(=O)OC(Cl)C(Cl)Cl)N2C(=O)C[C@H]2SC1(C)CI.c1ccc2c(c1)O2.
What is the InChIKey of 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;1,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is BNYAUDULQJVQBO-CJUQOQEKSA-N. The full InChI is InChI=1S/C12H14Cl3IN2O4S.C6H4O/c1-5(19)17-12(10(21)22-9(15)8(13)14)11(2,4-16)23-7-3-6(20)18(7)12;1-2-4-6-5(3-1)7-6/h7-9H,3-4H2,1-2H3,(H,17,19);1-4H/t7-,9?,11?,12?;/m1./s1.
What are the key properties of 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;1,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
7-oxabicyclo[4.1.0]hepta-1,3,5-triene;1,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 607.68 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]hepta-1,3,5-triene;1,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88797352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).