(2R,3S,5Z,8R)-3-bromo-8-[(E,1R)-1-chlorohex-3-en-5-ynyl]-2-ethyl-3,4,7,8-tetrahydro-2H-oxocine

C15H20BrClO — CID 90477400

IUPAC(2R,3S,5Z,8R)-3-bromo-8-[(E,1R)-1-chlorohex-3-en-5-ynyl]-2-ethyl-3,4,7,8-tetrahydro-2H-oxocine
SMILESC#C/C=C/C[C@@H](Cl)[C@H]1C/C=C\C[C@H](Br)[C@@H](CC)O1
InChIInChI=1S/C15H20BrClO/c1-3-5-6-10-13(17)15-11-8-7-9-12(16)14(4-2)18-15/h1,5-8,12-15H,4,9-11H2,2H3/b6-5+,8-7-/t12-,13+,14+,15+/m0/s1
InChIKeyWMDYCUMSABQCMS-LTTWHYBNSA-N
MW331.68 g/mol
LogP4.45
Rot. Bonds4

About (2R,3S,5Z,8R)-3-bromo-8-[(E,1R)-1-chlorohex-3-en-5-ynyl]-2-ethyl-3,4,7,8-tetrahydro-2H-oxocine

(2R,3S,5Z,8R)-3-bromo-8-[(E,1R)-1-chlorohex-3-en-5-ynyl]-2-ethyl-3,4,7,8-tetrahydro-2H-oxocine (PubChem CID 90477400) has the molecular formula C15H20BrClO and a molecular weight of 331.68 g/mol. Its IUPAC name is (2R,3S,5Z,8R)-3-bromo-8-[(E,1R)-1-chlorohex-3-en-5-ynyl]-2-ethyl-3,4,7,8-tetrahydro-2H-oxocine.

Molecular Properties

Compound Name(2R,3S,5Z,8R)-3-bromo-8-[(E,1R)-1-chlorohex-3-en-5-ynyl]-2-ethyl-3,4,7,8-tetrahydro-2H-oxocine
PubChem CID90477400
Molecular FormulaC15H20BrClO
Molecular Weight331.68 g/mol
Exact Mass330.04
IUPAC Name(2R,3S,5Z,8R)-3-bromo-8-[(E,1R)-1-chlorohex-3-en-5-ynyl]-2-ethyl-3,4,7,8-tetrahydro-2H-oxocine
SMILESC#C/C=C/C[C@@H](Cl)[C@H]1C/C=C\C[C@H](Br)[C@@H](CC)O1
InChIInChI=1S/C15H20BrClO/c1-3-5-6-10-13(17)15-11-8-7-9-12(16)14(4-2)18-15/h1,5-8,12-15H,4,9-11H2,2H3/b6-5+,8-7-/t12-,13+,14+,15+/m0/s1
InChIKeyWMDYCUMSABQCMS-LTTWHYBNSA-N
XLogP4.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.68
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R,3S,5Z,8R)-3-bromo-8-[(E,1R)-1-chlorohex-3-en-5-ynyl]-2-ethyl-3,4,7,8-tetrahydro-2H-oxocine 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 (2R,3S,5Z,8R)-3-bromo-8-[(E,1R)-1-chlorohex-3-en-5-ynyl]-2-ethyl-3,4,7,8-tetrahydro-2H-oxocine?
The IUPAC name of (2R,3S,5Z,8R)-3-bromo-8-[(E,1R)-1-chlorohex-3-en-5-ynyl]-2-ethyl-3,4,7,8-tetrahydro-2H-oxocine (CID 90477400) is (2R,3S,5Z,8R)-3-bromo-8-[(E,1R)-1-chlorohex-3-en-5-ynyl]-2-ethyl-3,4,7,8-tetrahydro-2H-oxocine.
What is the SMILES notation for (2R,3S,5Z,8R)-3-bromo-8-[(E,1R)-1-chlorohex-3-en-5-ynyl]-2-ethyl-3,4,7,8-tetrahydro-2H-oxocine?
The canonical SMILES for (2R,3S,5Z,8R)-3-bromo-8-[(E,1R)-1-chlorohex-3-en-5-ynyl]-2-ethyl-3,4,7,8-tetrahydro-2H-oxocine is C#C/C=C/C[C@@H](Cl)[C@H]1C/C=C\C[C@H](Br)[C@@H](CC)O1.
What is the InChIKey of (2R,3S,5Z,8R)-3-bromo-8-[(E,1R)-1-chlorohex-3-en-5-ynyl]-2-ethyl-3,4,7,8-tetrahydro-2H-oxocine?
The InChIKey is WMDYCUMSABQCMS-LTTWHYBNSA-N. The full InChI is InChI=1S/C15H20BrClO/c1-3-5-6-10-13(17)15-11-8-7-9-12(16)14(4-2)18-15/h1,5-8,12-15H,4,9-11H2,2H3/b6-5+,8-7-/t12-,13+,14+,15+/m0/s1.
What are the key properties of (2R,3S,5Z,8R)-3-bromo-8-[(E,1R)-1-chlorohex-3-en-5-ynyl]-2-ethyl-3,4,7,8-tetrahydro-2H-oxocine?
(2R,3S,5Z,8R)-3-bromo-8-[(E,1R)-1-chlorohex-3-en-5-ynyl]-2-ethyl-3,4,7,8-tetrahydro-2H-oxocine has a molecular weight of 331.68 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5Z,8R)-3-bromo-8-[(E,1R)-1-chlorohex-3-en-5-ynyl]-2-ethyl-3,4,7,8-tetrahydro-2H-oxocine is sourced from PubChem (CID 90477400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).