carbon monoxide;iron;8-methoxy-1-oxaspiro[4.5]deca-6,8-dien-2-one

C13H12FeO6 — CID 10881734

IUPACcarbon monoxide;iron;8-methoxy-1-oxaspiro[4.5]deca-6,8-dien-2-one
SMILESCOC1=CCC2(C=C1)CCC(=O)O2.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C10H12O3.3CO.Fe/c1-12-8-2-5-10(6-3-8)7-4-9(11)13-10;3*1-2;/h2-3,5H,4,6-7H2,1H3;;;;
InChIKeyGVLHCCDOIYSJGD-UHFFFAOYSA-N
MW320.08 g/mol
LogP1.44
Rot. Bonds1

About carbon monoxide;iron;8-methoxy-1-oxaspiro[4.5]deca-6,8-dien-2-one

carbon monoxide;iron;8-methoxy-1-oxaspiro[4.5]deca-6,8-dien-2-one (PubChem CID 10881734) has the molecular formula C13H12FeO6 and a molecular weight of 320.08 g/mol. Its IUPAC name is carbon monoxide;iron;8-methoxy-1-oxaspiro[4.5]deca-6,8-dien-2-one.

Molecular Properties

Compound Namecarbon monoxide;iron;8-methoxy-1-oxaspiro[4.5]deca-6,8-dien-2-one
PubChem CID10881734
Molecular FormulaC13H12FeO6
Molecular Weight320.08 g/mol
Exact Mass320.00
IUPAC Namecarbon monoxide;iron;8-methoxy-1-oxaspiro[4.5]deca-6,8-dien-2-one
SMILESCOC1=CCC2(C=C1)CCC(=O)O2.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C10H12O3.3CO.Fe/c1-12-8-2-5-10(6-3-8)7-4-9(11)13-10;3*1-2;/h2-3,5H,4,6-7H2,1H3;;;;
InChIKeyGVLHCCDOIYSJGD-UHFFFAOYSA-N
XLogP1.44
TPSA95.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.08
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

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CID 11759383
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CID 130655617
carbon monoxide;[(1S,3R,4R)-4-[dimethyl(phenyl)silyl]-3-[(1S)-4-methoxy-1-methylcyclohexa-2,4-dien-1-yl]-3-methyl-2-oxocyclopentyl] methanesulfonate;iron
CID 135047826
2-methoxy-5-methyl-5-propan-2-ylcyclohexa-1,3-diene
CID 129146561
2,5-dimethoxy-5-nitrocyclohexa-1,3-diene
CID 154632497
5-ethynyl-2-methoxy-5-methylcyclohexa-1,3-diene
CID 143511579
2-methoxy-5,5-bis(prop-1-enyl)cyclohexa-1,3-diene
CID 175902304
2-methoxy-5-(methoxymethyl)-5-methylcyclohexa-1,3-diene
CID 118295543
(8S)-8-prop-1-en-2-yl-1-oxaspiro[4.5]dec-6-en-2-one
CID 101145323
(1,4-dimethoxycyclohexa-2,4-dien-1-yl) 5-hydroxypentanoate
CID 69127872
carbon monoxide;1,3-dimethoxycyclohexa-1,3-diene;iron
CID 12568775
(5R)-5-(4-methoxyphenyl)-5-(2,2,2-trifluoroethyl)oxolan-2-one
CID 122380842

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;iron;8-methoxy-1-oxaspiro[4.5]deca-6,8-dien-2-one?
The IUPAC name of carbon monoxide;iron;8-methoxy-1-oxaspiro[4.5]deca-6,8-dien-2-one (CID 10881734) is carbon monoxide;iron;8-methoxy-1-oxaspiro[4.5]deca-6,8-dien-2-one.
What is the SMILES notation for carbon monoxide;iron;8-methoxy-1-oxaspiro[4.5]deca-6,8-dien-2-one?
The canonical SMILES for carbon monoxide;iron;8-methoxy-1-oxaspiro[4.5]deca-6,8-dien-2-one is COC1=CCC2(C=C1)CCC(=O)O2.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;iron;8-methoxy-1-oxaspiro[4.5]deca-6,8-dien-2-one?
The InChIKey is GVLHCCDOIYSJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3.3CO.Fe/c1-12-8-2-5-10(6-3-8)7-4-9(11)13-10;3*1-2;/h2-3,5H,4,6-7H2,1H3;;;;.
What are the key properties of carbon monoxide;iron;8-methoxy-1-oxaspiro[4.5]deca-6,8-dien-2-one?
carbon monoxide;iron;8-methoxy-1-oxaspiro[4.5]deca-6,8-dien-2-one has a molecular weight of 320.08 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;iron;8-methoxy-1-oxaspiro[4.5]deca-6,8-dien-2-one is sourced from PubChem (CID 10881734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).