[6-(2-methylbutanoyl)-3a-(3-methylbut-2-enyl)-4-oxocyclopenta[b]furan-5-ylidene]-propyloxidanium

C20H27O4+ — CID 90473630

IUPAC[6-(2-methylbutanoyl)-3a-(3-methylbut-2-enyl)-4-oxocyclopenta[b]furan-5-ylidene]-propyloxidanium
SMILESCCC/[O+]=C1\C(=O)C2(CC=C(C)C)C=COC2=C1C(=O)C(C)CC
InChIInChI=1S/C20H27O4/c1-6-11-23-17-15(16(21)14(5)7-2)19-20(18(17)22,10-12-24-19)9-8-13(3)4/h8,10,12,14H,6-7,9,11H2,1-5H3/q+1
InChIKeyDYKIYBHPYABZCH-UHFFFAOYSA-N
MW331.43 g/mol
LogP3.84
Rot. Bonds7

About [6-(2-methylbutanoyl)-3a-(3-methylbut-2-enyl)-4-oxocyclopenta[b]furan-5-ylidene]-propyloxidanium

[6-(2-methylbutanoyl)-3a-(3-methylbut-2-enyl)-4-oxocyclopenta[b]furan-5-ylidene]-propyloxidanium (PubChem CID 90473630) has the molecular formula C20H27O4+ and a molecular weight of 331.43 g/mol. Its IUPAC name is [6-(2-methylbutanoyl)-3a-(3-methylbut-2-enyl)-4-oxocyclopenta[b]furan-5-ylidene]-propyloxidanium.

Molecular Properties

Compound Name[6-(2-methylbutanoyl)-3a-(3-methylbut-2-enyl)-4-oxocyclopenta[b]furan-5-ylidene]-propyloxidanium
PubChem CID90473630
Molecular FormulaC20H27O4+
Molecular Weight331.43 g/mol
Exact Mass331.19
IUPAC Name[6-(2-methylbutanoyl)-3a-(3-methylbut-2-enyl)-4-oxocyclopenta[b]furan-5-ylidene]-propyloxidanium
SMILESCCC/[O+]=C1\C(=O)C2(CC=C(C)C)C=COC2=C1C(=O)C(C)CC
InChIInChI=1S/C20H27O4/c1-6-11-23-17-15(16(21)14(5)7-2)19-20(18(17)22,10-12-24-19)9-8-13(3)4/h8,10,12,14H,6-7,9,11H2,1-5H3/q+1
InChIKeyDYKIYBHPYABZCH-UHFFFAOYSA-N
XLogP3.84
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(2-methylbutanoyl)-3a-(3-methylbut-2-enyl)-4-oxocyclopenta[b]furan-5-ylidene]-propyloxidanium?
The IUPAC name of [6-(2-methylbutanoyl)-3a-(3-methylbut-2-enyl)-4-oxocyclopenta[b]furan-5-ylidene]-propyloxidanium (CID 90473630) is [6-(2-methylbutanoyl)-3a-(3-methylbut-2-enyl)-4-oxocyclopenta[b]furan-5-ylidene]-propyloxidanium.
What is the SMILES notation for [6-(2-methylbutanoyl)-3a-(3-methylbut-2-enyl)-4-oxocyclopenta[b]furan-5-ylidene]-propyloxidanium?
The canonical SMILES for [6-(2-methylbutanoyl)-3a-(3-methylbut-2-enyl)-4-oxocyclopenta[b]furan-5-ylidene]-propyloxidanium is CCC/[O+]=C1\C(=O)C2(CC=C(C)C)C=COC2=C1C(=O)C(C)CC.
What is the InChIKey of [6-(2-methylbutanoyl)-3a-(3-methylbut-2-enyl)-4-oxocyclopenta[b]furan-5-ylidene]-propyloxidanium?
The InChIKey is DYKIYBHPYABZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27O4/c1-6-11-23-17-15(16(21)14(5)7-2)19-20(18(17)22,10-12-24-19)9-8-13(3)4/h8,10,12,14H,6-7,9,11H2,1-5H3/q+1.
What are the key properties of [6-(2-methylbutanoyl)-3a-(3-methylbut-2-enyl)-4-oxocyclopenta[b]furan-5-ylidene]-propyloxidanium?
[6-(2-methylbutanoyl)-3a-(3-methylbut-2-enyl)-4-oxocyclopenta[b]furan-5-ylidene]-propyloxidanium has a molecular weight of 331.43 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-methylbutanoyl)-3a-(3-methylbut-2-enyl)-4-oxocyclopenta[b]furan-5-ylidene]-propyloxidanium is sourced from PubChem (CID 90473630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).