[(4S,5R)-4-[(1S)-1-bromohexyl]-2,2-dioxo-4-(2-oxoethenyl)oxathiazepan-5-yl] acetate

C14H22BrNO6S — CID 123868795

IUPAC[(4S,5R)-4-[(1S)-1-bromohexyl]-2,2-dioxo-4-(2-oxoethenyl)oxathiazepan-5-yl] acetate
SMILESCCCCC[C@H](Br)[C@@]1(C=C=O)NS(=O)(=O)OCC[C@H]1OC(C)=O
InChIInChI=1S/C14H22BrNO6S/c1-3-4-5-6-12(15)14(8-9-17)13(22-11(2)18)7-10-21-23(19,20)16-14/h8,12-13,16H,3-7,10H2,1-2H3/t12-,13+,14+/m0/s1
InChIKeyRFYWINZDKDQRHR-BFHYXJOUSA-N
MW412.30 g/mol
LogP1.64
Rot. Bonds7

About [(4S,5R)-4-[(1S)-1-bromohexyl]-2,2-dioxo-4-(2-oxoethenyl)oxathiazepan-5-yl] acetate

[(4S,5R)-4-[(1S)-1-bromohexyl]-2,2-dioxo-4-(2-oxoethenyl)oxathiazepan-5-yl] acetate (PubChem CID 123868795) has the molecular formula C14H22BrNO6S and a molecular weight of 412.30 g/mol. Its IUPAC name is [(4S,5R)-4-[(1S)-1-bromohexyl]-2,2-dioxo-4-(2-oxoethenyl)oxathiazepan-5-yl] acetate.

Molecular Properties

Compound Name[(4S,5R)-4-[(1S)-1-bromohexyl]-2,2-dioxo-4-(2-oxoethenyl)oxathiazepan-5-yl] acetate
PubChem CID123868795
Molecular FormulaC14H22BrNO6S
Molecular Weight412.30 g/mol
Exact Mass411.04
IUPAC Name[(4S,5R)-4-[(1S)-1-bromohexyl]-2,2-dioxo-4-(2-oxoethenyl)oxathiazepan-5-yl] acetate
SMILESCCCCC[C@H](Br)[C@@]1(C=C=O)NS(=O)(=O)OCC[C@H]1OC(C)=O
InChIInChI=1S/C14H22BrNO6S/c1-3-4-5-6-12(15)14(8-9-17)13(22-11(2)18)7-10-21-23(19,20)16-14/h8,12-13,16H,3-7,10H2,1-2H3/t12-,13+,14+/m0/s1
InChIKeyRFYWINZDKDQRHR-BFHYXJOUSA-N
XLogP1.64
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4S,5R)-4-[(1S)-1-bromohexyl]-2,2-dioxo-4-(2-oxoethenyl)oxathiazepan-5-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-4-[(1S)-1-bromohexyl]-2,2-dioxo-4-(2-oxoethenyl)oxathiazepan-5-yl] acetate?
The IUPAC name of [(4S,5R)-4-[(1S)-1-bromohexyl]-2,2-dioxo-4-(2-oxoethenyl)oxathiazepan-5-yl] acetate (CID 123868795) is [(4S,5R)-4-[(1S)-1-bromohexyl]-2,2-dioxo-4-(2-oxoethenyl)oxathiazepan-5-yl] acetate.
What is the SMILES notation for [(4S,5R)-4-[(1S)-1-bromohexyl]-2,2-dioxo-4-(2-oxoethenyl)oxathiazepan-5-yl] acetate?
The canonical SMILES for [(4S,5R)-4-[(1S)-1-bromohexyl]-2,2-dioxo-4-(2-oxoethenyl)oxathiazepan-5-yl] acetate is CCCCC[C@H](Br)[C@@]1(C=C=O)NS(=O)(=O)OCC[C@H]1OC(C)=O.
What is the InChIKey of [(4S,5R)-4-[(1S)-1-bromohexyl]-2,2-dioxo-4-(2-oxoethenyl)oxathiazepan-5-yl] acetate?
The InChIKey is RFYWINZDKDQRHR-BFHYXJOUSA-N. The full InChI is InChI=1S/C14H22BrNO6S/c1-3-4-5-6-12(15)14(8-9-17)13(22-11(2)18)7-10-21-23(19,20)16-14/h8,12-13,16H,3-7,10H2,1-2H3/t12-,13+,14+/m0/s1.
What are the key properties of [(4S,5R)-4-[(1S)-1-bromohexyl]-2,2-dioxo-4-(2-oxoethenyl)oxathiazepan-5-yl] acetate?
[(4S,5R)-4-[(1S)-1-bromohexyl]-2,2-dioxo-4-(2-oxoethenyl)oxathiazepan-5-yl] acetate has a molecular weight of 412.30 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-4-[(1S)-1-bromohexyl]-2,2-dioxo-4-(2-oxoethenyl)oxathiazepan-5-yl] acetate is sourced from PubChem (CID 123868795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).