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

C26H32FeO8SSi — CID 135047826

IUPACcarbon 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
SMILESCOC1=CC[C@](C)([C@]2(C)C(=O)[C@@H](OS(C)(=O)=O)C[C@H]2[Si](C)(C)c2ccccc2)C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C23H32O5SSi.3CO.Fe/c1-22(14-12-17(27-3)13-15-22)23(2)20(16-19(21(23)24)28-29(4,25)26)30(5,6)18-10-8-7-9-11-18;3*1-2;/h7-14,19-20H,15-16H2,1-6H3;;;;/t19-,20+,22+,23-;;;;/m0..../s1
InChIKeyAMDMUXMXHWJRLT-KGLNBHJWSA-N
MW588.53 g/mol
LogP3.68
Rot. Bonds6

About 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

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 (PubChem CID 135047826) has the molecular formula C26H32FeO8SSi and a molecular weight of 588.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecarbon 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
PubChem CID135047826
Molecular FormulaC26H32FeO8SSi
Molecular Weight588.53 g/mol
Exact Mass588.09
IUPAC Namecarbon 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
SMILESCOC1=CC[C@](C)([C@]2(C)C(=O)[C@@H](OS(C)(=O)=O)C[C@H]2[Si](C)(C)c2ccccc2)C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C23H32O5SSi.3CO.Fe/c1-22(14-12-17(27-3)13-15-22)23(2)20(16-19(21(23)24)28-29(4,25)26)30(5,6)18-10-8-7-9-11-18;3*1-2;/h7-14,19-20H,15-16H2,1-6H3;;;;/t19-,20+,22+,23-;;;;/m0..../s1
InChIKeyAMDMUXMXHWJRLT-KGLNBHJWSA-N
XLogP3.68
TPSA129.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.53
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1=CC[C@](C)([C@]2(C)C(=O)[C@@H](OS(C)(=O)=O)C[C@H]2[Si](C)(C)c2ccccc2)C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of 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?
The InChIKey is AMDMUXMXHWJRLT-KGLNBHJWSA-N. The full InChI is InChI=1S/C23H32O5SSi.3CO.Fe/c1-22(14-12-17(27-3)13-15-22)23(2)20(16-19(21(23)24)28-29(4,25)26)30(5,6)18-10-8-7-9-11-18;3*1-2;/h7-14,19-20H,15-16H2,1-6H3;;;;/t19-,20+,22+,23-;;;;/m0..../s1.
What are the key properties of 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?
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 has a molecular weight of 588.53 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135047826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).