(6R)-4-bromo-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-7,7-bis(prop-2-enyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

C18H24BrNO4S — CID 70070933

IUPAC(6R)-4-bromo-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-7,7-bis(prop-2-enyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESC=CCC1(CC=C)C(=O)N2C(C(=O)C(C)(C)C)=C(C)C(Br)S(=O)(=O)[C@@H]21
InChIInChI=1S/C18H24BrNO4S/c1-7-9-18(10-8-2)15(22)20-12(13(21)17(4,5)6)11(3)14(19)25(23,24)16(18)20/h7-8,14,16H,1-2,9-10H2,3-6H3/t14?,16-/m1/s1
InChIKeyQDXUEAYDLXHJAX-BZSJEYESSA-N
MW430.36 g/mol
LogP3.33
Rot. Bonds5

About (6R)-4-bromo-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-7,7-bis(prop-2-enyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

(6R)-4-bromo-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-7,7-bis(prop-2-enyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 70070933) has the molecular formula C18H24BrNO4S and a molecular weight of 430.36 g/mol. Its IUPAC name is (6R)-4-bromo-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-7,7-bis(prop-2-enyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Name(6R)-4-bromo-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-7,7-bis(prop-2-enyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID70070933
Molecular FormulaC18H24BrNO4S
Molecular Weight430.36 g/mol
Exact Mass429.06
IUPAC Name(6R)-4-bromo-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-7,7-bis(prop-2-enyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESC=CCC1(CC=C)C(=O)N2C(C(=O)C(C)(C)C)=C(C)C(Br)S(=O)(=O)[C@@H]21
InChIInChI=1S/C18H24BrNO4S/c1-7-9-18(10-8-2)15(22)20-12(13(21)17(4,5)6)11(3)14(19)25(23,24)16(18)20/h7-8,14,16H,1-2,9-10H2,3-6H3/t14?,16-/m1/s1
InChIKeyQDXUEAYDLXHJAX-BZSJEYESSA-N
XLogP3.33
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-bromo-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-7,7-bis(prop-2-enyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of (6R)-4-bromo-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-7,7-bis(prop-2-enyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 70070933) is (6R)-4-bromo-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-7,7-bis(prop-2-enyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for (6R)-4-bromo-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-7,7-bis(prop-2-enyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for (6R)-4-bromo-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-7,7-bis(prop-2-enyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is C=CCC1(CC=C)C(=O)N2C(C(=O)C(C)(C)C)=C(C)C(Br)S(=O)(=O)[C@@H]21.
What is the InChIKey of (6R)-4-bromo-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-7,7-bis(prop-2-enyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is QDXUEAYDLXHJAX-BZSJEYESSA-N. The full InChI is InChI=1S/C18H24BrNO4S/c1-7-9-18(10-8-2)15(22)20-12(13(21)17(4,5)6)11(3)14(19)25(23,24)16(18)20/h7-8,14,16H,1-2,9-10H2,3-6H3/t14?,16-/m1/s1.
What are the key properties of (6R)-4-bromo-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-7,7-bis(prop-2-enyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
(6R)-4-bromo-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-7,7-bis(prop-2-enyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 430.36 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-bromo-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-7,7-bis(prop-2-enyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 70070933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).