[(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate;carbon monoxide;iron

C14H11F3FeO7 — CID 134899450

IUPAC[(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate;carbon monoxide;iron
SMILESCC(=O)O[C@@H]1C=CC=C(C(F)(F)F)[C@@H]1OC(C)=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C11H11F3O4.3CO.Fe/c1-6(15)17-9-5-3-4-8(11(12,13)14)10(9)18-7(2)16;3*1-2;/h3-5,9-10H,1-2H3;;;;/t9-,10+;;;;/m1..../s1
InChIKeyQRPKMUPPRPKGMC-OOFBUDRMSA-N
MW404.07 g/mol
LogP1.79
Rot. Bonds2

About [(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate;carbon monoxide;iron

[(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate;carbon monoxide;iron (PubChem CID 134899450) has the molecular formula C14H11F3FeO7 and a molecular weight of 404.07 g/mol. Its IUPAC name is [(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate;carbon monoxide;iron.

Molecular Properties

Compound Name[(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate;carbon monoxide;iron
PubChem CID134899450
Molecular FormulaC14H11F3FeO7
Molecular Weight404.07 g/mol
Exact Mass403.98
IUPAC Name[(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate;carbon monoxide;iron
SMILESCC(=O)O[C@@H]1C=CC=C(C(F)(F)F)[C@@H]1OC(C)=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C11H11F3O4.3CO.Fe/c1-6(15)17-9-5-3-4-8(11(12,13)14)10(9)18-7(2)16;3*1-2;/h3-5,9-10H,1-2H3;;;;/t9-,10+;;;;/m1..../s1
InChIKeyQRPKMUPPRPKGMC-OOFBUDRMSA-N
XLogP1.79
TPSA112.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.07
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate;carbon monoxide;iron?
The IUPAC name of [(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate;carbon monoxide;iron (CID 134899450) is [(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate;carbon monoxide;iron.
What is the SMILES notation for [(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate;carbon monoxide;iron?
The canonical SMILES for [(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate;carbon monoxide;iron is CC(=O)O[C@@H]1C=CC=C(C(F)(F)F)[C@@H]1OC(C)=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of [(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate;carbon monoxide;iron?
The InChIKey is QRPKMUPPRPKGMC-OOFBUDRMSA-N. The full InChI is InChI=1S/C11H11F3O4.3CO.Fe/c1-6(15)17-9-5-3-4-8(11(12,13)14)10(9)18-7(2)16;3*1-2;/h3-5,9-10H,1-2H3;;;;/t9-,10+;;;;/m1..../s1.
What are the key properties of [(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate;carbon monoxide;iron?
[(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate;carbon monoxide;iron has a molecular weight of 404.07 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate;carbon monoxide;iron is sourced from PubChem (CID 134899450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).