[(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

C17H23ClO4 — CID 163188309

IUPAC[(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
SMILESC#C/C=C\CC(Cl)[C@H]1C[C@@H](OC(C)=O)[C@H](O)C=C[C@@H](CC)O1
InChIInChI=1S/C17H23ClO4/c1-4-6-7-8-14(18)16-11-17(21-12(3)19)15(20)10-9-13(5-2)22-16/h1,6-7,9-10,13-17,20H,5,8,11H2,2-3H3/b7-6-,10-9?/t13-,14?,15-,16-,17-/m1/s1
InChIKeyQUFYLYOBGYXOHP-YEXOBJAXSA-N
MW326.82 g/mol
LogP2.59
Rot. Bonds5

About [(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

[(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 (PubChem CID 163188309) has the molecular formula C17H23ClO4 and a molecular weight of 326.82 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163188309
Molecular FormulaC17H23ClO4
Molecular Weight326.82 g/mol
Exact Mass326.13
IUPAC Name[(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
SMILESC#C/C=C\CC(Cl)[C@H]1C[C@@H](OC(C)=O)[C@H](O)C=C[C@@H](CC)O1
InChIInChI=1S/C17H23ClO4/c1-4-6-7-8-14(18)16-11-17(21-12(3)19)15(20)10-9-13(5-2)22-16/h1,6-7,9-10,13-17,20H,5,8,11H2,2-3H3/b7-6-,10-9?/t13-,14?,15-,16-,17-/m1/s1
InChIKeyQUFYLYOBGYXOHP-YEXOBJAXSA-N
XLogP2.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(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
[(2R,3S,5R,6S,8R)-3,6-dibromo-8-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyloxocan-5-yl] acetate
CID 162801105
[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
3-(bromomethyl)-7-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyl-2,3,6,7-tetrahydrooxepine
CID 22298563
[(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
(7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl) acetate
CID 74073405
[(3E,6R,7R,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate
CID 101356857
(3Z,6R,7R,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-ol
CID 139585524
6-chloropentadeca-3,9,12-trien-1-yn-7-ol
CID 162938534
[(2R,3R,5R)-5-[(E,1S)-1-hydroxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate
CID 11405870
[(2R,3R,4R)-2-ethyl-6-hydroxy-3-methyloxan-4-yl] acetate
CID 134194797

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C#C/C=C\CC(Cl)[C@H]1C[C@@H](OC(C)=O)[C@H](O)C=C[C@@H](CC)O1.
What is the InChIKey of [(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?
The InChIKey is QUFYLYOBGYXOHP-YEXOBJAXSA-N. The full InChI is InChI=1S/C17H23ClO4/c1-4-6-7-8-14(18)16-11-17(21-12(3)19)15(20)10-9-13(5-2)22-16/h1,6-7,9-10,13-17,20H,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,8R)-2-[(Z)-1-chlorohex-3-en-5-ynyl]-8-ethyl-5-hydroxy-3,4,5,8-tetrahydro-2H-oxocin-4-yl] acetate?
[(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 has a molecular weight of 326.82 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163188309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).