[(2R,4R,5R,6Z,8R)-4-bromo-2-[(Z)-1-chlorohex-3-en-5-ynyl]-8-ethyl-3,4,5,8-tetrahydro-2H-oxocin-5-yl] acetate

C17H22BrClO3 — CID 163107099

IUPAC[(2R,4R,5R,6Z,8R)-4-bromo-2-[(Z)-1-chlorohex-3-en-5-ynyl]-8-ethyl-3,4,5,8-tetrahydro-2H-oxocin-5-yl] acetate
SMILESC#C/C=C\CC(Cl)[C@H]1C[C@@H](Br)[C@H](OC(C)=O)/C=C\[C@@H](CC)O1
InChIInChI=1S/C17H22BrClO3/c1-4-6-7-8-15(19)17-11-14(18)16(21-12(3)20)10-9-13(5-2)22-17/h1,6-7,9-10,13-17H,5,8,11H2,2-3H3/b7-6-,10-9-/t13-,14-,15?,16-,17-/m1/s1
InChIKeyAGJWJXGLNWTDOA-MTQKPOHKSA-N
MW389.72 g/mol
LogP3.99
Rot. Bonds5

About [(2R,4R,5R,6Z,8R)-4-bromo-2-[(Z)-1-chlorohex-3-en-5-ynyl]-8-ethyl-3,4,5,8-tetrahydro-2H-oxocin-5-yl] acetate

[(2R,4R,5R,6Z,8R)-4-bromo-2-[(Z)-1-chlorohex-3-en-5-ynyl]-8-ethyl-3,4,5,8-tetrahydro-2H-oxocin-5-yl] acetate (PubChem CID 163107099) has the molecular formula C17H22BrClO3 and a molecular weight of 389.72 g/mol. Its IUPAC name is [(2R,4R,5R,6Z,8R)-4-bromo-2-[(Z)-1-chlorohex-3-en-5-ynyl]-8-ethyl-3,4,5,8-tetrahydro-2H-oxocin-5-yl] acetate.

Molecular Properties

Compound Name[(2R,4R,5R,6Z,8R)-4-bromo-2-[(Z)-1-chlorohex-3-en-5-ynyl]-8-ethyl-3,4,5,8-tetrahydro-2H-oxocin-5-yl] acetate
PubChem CID163107099
Molecular FormulaC17H22BrClO3
Molecular Weight389.72 g/mol
Exact Mass388.04
IUPAC Name[(2R,4R,5R,6Z,8R)-4-bromo-2-[(Z)-1-chlorohex-3-en-5-ynyl]-8-ethyl-3,4,5,8-tetrahydro-2H-oxocin-5-yl] acetate
SMILESC#C/C=C\CC(Cl)[C@H]1C[C@@H](Br)[C@H](OC(C)=O)/C=C\[C@@H](CC)O1
InChIInChI=1S/C17H22BrClO3/c1-4-6-7-8-15(19)17-11-14(18)16(21-12(3)20)10-9-13(5-2)22-17/h1,6-7,9-10,13-17H,5,8,11H2,2-3H3/b7-6-,10-9-/t13-,14-,15?,16-,17-/m1/s1
InChIKeyAGJWJXGLNWTDOA-MTQKPOHKSA-N
XLogP3.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.72
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,4R,5R,6Z,8R)-4-bromo-2-[(Z)-1-chlorohex-3-en-5-ynyl]-8-ethyl-3,4,5,8-tetrahydro-2H-oxocin-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

Related Compounds

[(2R,4R,5R,8R)-2-[(Z)-1-chlorohex-3-en-5-ynyl]-8-ethyl-5-hydroxy-3,4,5,8-tetrahydro-2H-oxocin-4-yl] acetate
CID 163188309
[(2R,3S,5R,6S,8R)-3,6-dibromo-8-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyloxocan-5-yl] acetate
CID 162801105
[(E,1S)-1-[(2R,3S,5Z,8R)-3-bromo-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate
CID 163003976
3-(bromomethyl)-7-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyl-2,3,6,7-tetrahydrooxepine
CID 22298563
[5-(1-bromohex-3-enyl)-2-pent-2-en-4-ynyloxolan-3-yl] acetate
CID 73089078
[(2R,4S,5S,7S,8S)-2-[(1R)-1-bromopropyl]-5,7-dichloro-8-[(Z)-pent-2-en-4-ynyl]oxocan-4-yl] acetate
CID 643642
(E,1R)-1-[(2R)-6-bromo-5-ethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]hex-3-en-5-yn-1-ol
CID 23424696
[(3E,6R,7R,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate
CID 101356857
6-chloropentadeca-3,9,12-trien-1-yn-7-ol
CID 162938534
(3Z,6R,7R,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-ol
CID 139585524
[(2R,3S,6R)-3-acetyloxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101196752
(1R,3R,5R,6R,8S)-5-bromo-3-[(1S)-1-bromopropyl]-8-[(Z)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.1]nonane
CID 163013620

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R,6Z,8R)-4-bromo-2-[(Z)-1-chlorohex-3-en-5-ynyl]-8-ethyl-3,4,5,8-tetrahydro-2H-oxocin-5-yl] acetate?
The IUPAC name of [(2R,4R,5R,6Z,8R)-4-bromo-2-[(Z)-1-chlorohex-3-en-5-ynyl]-8-ethyl-3,4,5,8-tetrahydro-2H-oxocin-5-yl] acetate (CID 163107099) is [(2R,4R,5R,6Z,8R)-4-bromo-2-[(Z)-1-chlorohex-3-en-5-ynyl]-8-ethyl-3,4,5,8-tetrahydro-2H-oxocin-5-yl] acetate.
What is the SMILES notation for [(2R,4R,5R,6Z,8R)-4-bromo-2-[(Z)-1-chlorohex-3-en-5-ynyl]-8-ethyl-3,4,5,8-tetrahydro-2H-oxocin-5-yl] acetate?
The canonical SMILES for [(2R,4R,5R,6Z,8R)-4-bromo-2-[(Z)-1-chlorohex-3-en-5-ynyl]-8-ethyl-3,4,5,8-tetrahydro-2H-oxocin-5-yl] acetate is C#C/C=C\CC(Cl)[C@H]1C[C@@H](Br)[C@H](OC(C)=O)/C=C\[C@@H](CC)O1.
What is the InChIKey of [(2R,4R,5R,6Z,8R)-4-bromo-2-[(Z)-1-chlorohex-3-en-5-ynyl]-8-ethyl-3,4,5,8-tetrahydro-2H-oxocin-5-yl] acetate?
The InChIKey is AGJWJXGLNWTDOA-MTQKPOHKSA-N. The full InChI is InChI=1S/C17H22BrClO3/c1-4-6-7-8-15(19)17-11-14(18)16(21-12(3)20)10-9-13(5-2)22-17/h1,6-7,9-10,13-17H,5,8,11H2,2-3H3/b7-6-,10-9-/t13-,14-,15?,16-,17-/m1/s1.
What are the key properties of [(2R,4R,5R,6Z,8R)-4-bromo-2-[(Z)-1-chlorohex-3-en-5-ynyl]-8-ethyl-3,4,5,8-tetrahydro-2H-oxocin-5-yl] acetate?
[(2R,4R,5R,6Z,8R)-4-bromo-2-[(Z)-1-chlorohex-3-en-5-ynyl]-8-ethyl-3,4,5,8-tetrahydro-2H-oxocin-5-yl] acetate has a molecular weight of 389.72 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R,6Z,8R)-4-bromo-2-[(Z)-1-chlorohex-3-en-5-ynyl]-8-ethyl-3,4,5,8-tetrahydro-2H-oxocin-5-yl] acetate is sourced from PubChem (CID 163107099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).