[(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate

C17H24O4 — CID 10924301

IUPAC[(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate
SMILESC#C/C=C/C[C@@H](OC(C)=O)[C@H]1C/C=C\C[C@@H](O)[C@@H](CC)O1
InChIInChI=1S/C17H24O4/c1-4-6-7-11-16(20-13(3)18)17-12-9-8-10-14(19)15(5-2)21-17/h1,6-9,14-17,19H,5,10-12H2,2-3H3/b7-6+,9-8-/t14-,15-,16-,17-/m1/s1
InChIKeyULOVTBFQYHQBJU-JFDMBRQASA-N
MW292.38 g/mol
LogP2.37
Rot. Bonds5

About [(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate

[(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate (PubChem CID 10924301) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate.

Molecular Properties

Compound Name[(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate
PubChem CID10924301
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate
SMILESC#C/C=C/C[C@@H](OC(C)=O)[C@H]1C/C=C\C[C@@H](O)[C@@H](CC)O1
InChIInChI=1S/C17H24O4/c1-4-6-7-11-16(20-13(3)18)17-12-9-8-10-14(19)15(5-2)21-17/h1,6-9,14-17,19H,5,10-12H2,2-3H3/b7-6+,9-8-/t14-,15-,16-,17-/m1/s1
InChIKeyULOVTBFQYHQBJU-JFDMBRQASA-N
XLogP2.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] hex-5-ynoate
CID 53387746
6-Acetyloxypentadeca-3,9,12-trien-1-yn-7-yl acetate
CID 74051233
[(3E,6R,7R,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate
CID 101356857
[(3E,6S,7S,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate
CID 163011345
[(1S,6R)-6-hydroxycyclohex-3-en-1-yl] acetate
CID 21626237
2,3-dihydroxypropyl (4Z,7Z)-trideca-4,7-dienoate
CID 156293413
1,3-dihydroxypropan-2-yl (4Z,7Z)-trideca-4,7-dienoate
CID 156293478
1,3-dihydroxypropan-2-yl (3Z,6E)-dodeca-3,6-dienoate
CID 156672430
1,3-dihydroxypropan-2-yl (3Z,6Z)-dodeca-3,6-dienoate
CID 156673335
2,3-dihydroxypropyl (7E)-trideca-4,7-dienoate
CID 156676635
1,3-dihydroxypropan-2-yl (7E)-trideca-4,7-dienoate
CID 156676647
2-(6-Hydroxyoct-3-enoyloxy)ethyl 6-hydroxyoct-3-enoate
CID 157274774

Frequently Asked Questions

What is the IUPAC name of [(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate?
The IUPAC name of [(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate (CID 10924301) is [(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate.
What is the SMILES notation for [(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate?
The canonical SMILES for [(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate is C#C/C=C/C[C@@H](OC(C)=O)[C@H]1C/C=C\C[C@@H](O)[C@@H](CC)O1.
What is the InChIKey of [(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate?
The InChIKey is ULOVTBFQYHQBJU-JFDMBRQASA-N. The full InChI is InChI=1S/C17H24O4/c1-4-6-7-11-16(20-13(3)18)17-12-9-8-10-14(19)15(5-2)21-17/h1,6-9,14-17,19H,5,10-12H2,2-3H3/b7-6+,9-8-/t14-,15-,16-,17-/m1/s1.
What are the key properties of [(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate?
[(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate has a molecular weight of 292.38 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate is sourced from PubChem (CID 10924301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).