[(1S,5R)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl] acetate

C17H24O6 — CID 22804446

IUPAC[(1S,5R)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl] acetate
SMILESCCCCCC(O)/C=C/C1=CC(=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H24O6/c1-4-5-6-7-14(20)9-8-13-10-15(21)17(23-12(3)19)16(13)22-11(2)18/h8-10,14,16-17,20H,4-7H2,1-3H3/b9-8+/t14?,16-,17-/m0/s1
InChIKeyQQYUFGAEQAVIIY-HAZGMKSDSA-N
MW324.37 g/mol
LogP1.86
Rot. Bonds8

About [(1S,5R)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl] acetate

[(1S,5R)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl] acetate (PubChem CID 22804446) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is [(1S,5R)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,5R)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl] acetate
PubChem CID22804446
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name[(1S,5R)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl] acetate
SMILESCCCCCC(O)/C=C/C1=CC(=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H24O6/c1-4-5-6-7-14(20)9-8-13-10-15(21)17(23-12(3)19)16(13)22-11(2)18/h8-10,14,16-17,20H,4-7H2,1-3H3/b9-8+/t14?,16-,17-/m0/s1
InChIKeyQQYUFGAEQAVIIY-HAZGMKSDSA-N
XLogP1.86
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1S,5R)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl] acetate (CID 22804446) is [(1S,5R)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,5R)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1S,5R)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl] acetate is CCCCCC(O)/C=C/C1=CC(=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(1S,5R)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl] acetate?
The InChIKey is QQYUFGAEQAVIIY-HAZGMKSDSA-N. The full InChI is InChI=1S/C17H24O6/c1-4-5-6-7-14(20)9-8-13-10-15(21)17(23-12(3)19)16(13)22-11(2)18/h8-10,14,16-17,20H,4-7H2,1-3H3/b9-8+/t14?,16-,17-/m0/s1.
What are the key properties of [(1S,5R)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl] acetate?
[(1S,5R)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl] acetate has a molecular weight of 324.37 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-5-acetyloxy-2-[(E)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 22804446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).