[(E,1R,4R)-1-acetyloxy-1-[(1R,2R)-2-[(2S,4Z)-9-oxo-3,6,7,8-tetrahydro-2H-oxonin-2-yl]cyclopropyl]non-2-en-4-yl] acetate

C24H36O6 — CID 11384628

IUPAC[(E,1R,4R)-1-acetyloxy-1-[(1R,2R)-2-[(2S,4Z)-9-oxo-3,6,7,8-tetrahydro-2H-oxonin-2-yl]cyclopropyl]non-2-en-4-yl] acetate
SMILESCCCCC[C@H](/C=C/[C@@H](OC(C)=O)[C@@H]1C[C@H]1[C@@H]1C/C=C\CCCC(=O)O1)OC(C)=O
InChIInChI=1S/C24H36O6/c1-4-5-8-11-19(28-17(2)25)14-15-23(29-18(3)26)21-16-20(21)22-12-9-6-7-10-13-24(27)30-22/h6,9,14-15,19-23H,4-5,7-8,10-13,16H2,1-3H3/b9-6-,15-14+/t19-,20-,21-,22+,23-/m1/s1
InChIKeyQNLGCRPMSYPFMQ-CIMYEONXSA-N
MW420.55 g/mol
LogP4.66
Rot. Bonds10

About [(E,1R,4R)-1-acetyloxy-1-[(1R,2R)-2-[(2S,4Z)-9-oxo-3,6,7,8-tetrahydro-2H-oxonin-2-yl]cyclopropyl]non-2-en-4-yl] acetate

[(E,1R,4R)-1-acetyloxy-1-[(1R,2R)-2-[(2S,4Z)-9-oxo-3,6,7,8-tetrahydro-2H-oxonin-2-yl]cyclopropyl]non-2-en-4-yl] acetate (PubChem CID 11384628) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is [(E,1R,4R)-1-acetyloxy-1-[(1R,2R)-2-[(2S,4Z)-9-oxo-3,6,7,8-tetrahydro-2H-oxonin-2-yl]cyclopropyl]non-2-en-4-yl] acetate.

Molecular Properties

Compound Name[(E,1R,4R)-1-acetyloxy-1-[(1R,2R)-2-[(2S,4Z)-9-oxo-3,6,7,8-tetrahydro-2H-oxonin-2-yl]cyclopropyl]non-2-en-4-yl] acetate
PubChem CID11384628
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name[(E,1R,4R)-1-acetyloxy-1-[(1R,2R)-2-[(2S,4Z)-9-oxo-3,6,7,8-tetrahydro-2H-oxonin-2-yl]cyclopropyl]non-2-en-4-yl] acetate
SMILESCCCCC[C@H](/C=C/[C@@H](OC(C)=O)[C@@H]1C[C@H]1[C@@H]1C/C=C\CCCC(=O)O1)OC(C)=O
InChIInChI=1S/C24H36O6/c1-4-5-8-11-19(28-17(2)25)14-15-23(29-18(3)26)21-16-20(21)22-12-9-6-7-10-13-24(27)30-22/h6,9,14-15,19-23H,4-5,7-8,10-13,16H2,1-3H3/b9-6-,15-14+/t19-,20-,21-,22+,23-/m1/s1
InChIKeyQNLGCRPMSYPFMQ-CIMYEONXSA-N
XLogP4.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E,1R,4R)-1-acetyloxy-1-[(1R,2R)-2-[(2S,4Z)-9-oxo-3,6,7,8-tetrahydro-2H-oxonin-2-yl]cyclopropyl]non-2-en-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,1R,4R)-1-acetyloxy-1-[(1R,2R)-2-[(2S,4Z)-9-oxo-3,6,7,8-tetrahydro-2H-oxonin-2-yl]cyclopropyl]non-2-en-4-yl] acetate?
The IUPAC name of [(E,1R,4R)-1-acetyloxy-1-[(1R,2R)-2-[(2S,4Z)-9-oxo-3,6,7,8-tetrahydro-2H-oxonin-2-yl]cyclopropyl]non-2-en-4-yl] acetate (CID 11384628) is [(E,1R,4R)-1-acetyloxy-1-[(1R,2R)-2-[(2S,4Z)-9-oxo-3,6,7,8-tetrahydro-2H-oxonin-2-yl]cyclopropyl]non-2-en-4-yl] acetate.
What is the SMILES notation for [(E,1R,4R)-1-acetyloxy-1-[(1R,2R)-2-[(2S,4Z)-9-oxo-3,6,7,8-tetrahydro-2H-oxonin-2-yl]cyclopropyl]non-2-en-4-yl] acetate?
The canonical SMILES for [(E,1R,4R)-1-acetyloxy-1-[(1R,2R)-2-[(2S,4Z)-9-oxo-3,6,7,8-tetrahydro-2H-oxonin-2-yl]cyclopropyl]non-2-en-4-yl] acetate is CCCCC[C@H](/C=C/[C@@H](OC(C)=O)[C@@H]1C[C@H]1[C@@H]1C/C=C\CCCC(=O)O1)OC(C)=O.
What is the InChIKey of [(E,1R,4R)-1-acetyloxy-1-[(1R,2R)-2-[(2S,4Z)-9-oxo-3,6,7,8-tetrahydro-2H-oxonin-2-yl]cyclopropyl]non-2-en-4-yl] acetate?
The InChIKey is QNLGCRPMSYPFMQ-CIMYEONXSA-N. The full InChI is InChI=1S/C24H36O6/c1-4-5-8-11-19(28-17(2)25)14-15-23(29-18(3)26)21-16-20(21)22-12-9-6-7-10-13-24(27)30-22/h6,9,14-15,19-23H,4-5,7-8,10-13,16H2,1-3H3/b9-6-,15-14+/t19-,20-,21-,22+,23-/m1/s1.
What are the key properties of [(E,1R,4R)-1-acetyloxy-1-[(1R,2R)-2-[(2S,4Z)-9-oxo-3,6,7,8-tetrahydro-2H-oxonin-2-yl]cyclopropyl]non-2-en-4-yl] acetate?
[(E,1R,4R)-1-acetyloxy-1-[(1R,2R)-2-[(2S,4Z)-9-oxo-3,6,7,8-tetrahydro-2H-oxonin-2-yl]cyclopropyl]non-2-en-4-yl] acetate has a molecular weight of 420.55 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R,4R)-1-acetyloxy-1-[(1R,2R)-2-[(2S,4Z)-9-oxo-3,6,7,8-tetrahydro-2H-oxonin-2-yl]cyclopropyl]non-2-en-4-yl] acetate is sourced from PubChem (CID 11384628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).