[1-hydroxy-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooct-6-enyl] acetate

C23H36O5 — CID 54453643

IUPAC[1-hydroxy-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooct-6-enyl] acetate
SMILESCCCCCCC=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)C(O)OC(C)=O
InChIInChI=1S/C23H36O5/c1-3-4-5-6-7-10-13-19-16-17-21(25)20(19)14-11-8-9-12-15-22(26)23(27)28-18(2)24/h8,10-11,13,19-20,23,27H,3-7,9,12,14-17H2,1-2H3/t19-,20+,23?/m0/s1
InChIKeyWWRBKXHMKQXFCJ-RCCQNZRSSA-N
MW392.54 g/mol
LogP4.68
Rot. Bonds14

About [1-hydroxy-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooct-6-enyl] acetate

[1-hydroxy-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooct-6-enyl] acetate (PubChem CID 54453643) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is [1-hydroxy-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooct-6-enyl] acetate.

Molecular Properties

Compound Name[1-hydroxy-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooct-6-enyl] acetate
PubChem CID54453643
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name[1-hydroxy-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooct-6-enyl] acetate
SMILESCCCCCCC=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)C(O)OC(C)=O
InChIInChI=1S/C23H36O5/c1-3-4-5-6-7-10-13-19-16-17-21(25)20(19)14-11-8-9-12-15-22(26)23(27)28-18(2)24/h8,10-11,13,19-20,23,27H,3-7,9,12,14-17H2,1-2H3/t19-,20+,23?/m0/s1
InChIKeyWWRBKXHMKQXFCJ-RCCQNZRSSA-N
XLogP4.68
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooct-6-enyl] acetate?
The IUPAC name of [1-hydroxy-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooct-6-enyl] acetate (CID 54453643) is [1-hydroxy-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooct-6-enyl] acetate.
What is the SMILES notation for [1-hydroxy-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooct-6-enyl] acetate?
The canonical SMILES for [1-hydroxy-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooct-6-enyl] acetate is CCCCCCC=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)C(O)OC(C)=O.
What is the InChIKey of [1-hydroxy-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooct-6-enyl] acetate?
The InChIKey is WWRBKXHMKQXFCJ-RCCQNZRSSA-N. The full InChI is InChI=1S/C23H36O5/c1-3-4-5-6-7-10-13-19-16-17-21(25)20(19)14-11-8-9-12-15-22(26)23(27)28-18(2)24/h8,10-11,13,19-20,23,27H,3-7,9,12,14-17H2,1-2H3/t19-,20+,23?/m0/s1.
What are the key properties of [1-hydroxy-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooct-6-enyl] acetate?
[1-hydroxy-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooct-6-enyl] acetate has a molecular weight of 392.54 g/mol, XLogP of 4.68, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooct-6-enyl] acetate is sourced from PubChem (CID 54453643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).