carbon monoxide;chromium;7-O-ethyl 2-O,3-O-dimethyl 5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate

C20H19CrO11P — CID 134885973

IUPACcarbon monoxide;chromium;7-O-ethyl 2-O,3-O-dimethyl 5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate
SMILESCCOC(=O)P1C2C(C)=C(C)C1C(C(=O)OC)=C2C(=O)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C15H19O6P.5CO.Cr/c1-6-21-15(18)22-11-7(2)8(3)12(22)10(14(17)20-5)9(11)13(16)19-4;5*1-2;/h11-12H,6H2,1-5H3;;;;;;
InChIKeyGDJJJSBBJKUCSM-UHFFFAOYSA-N
MW518.33 g/mol
LogP2.18
Rot. Bonds4

About carbon monoxide;chromium;7-O-ethyl 2-O,3-O-dimethyl 5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate

carbon monoxide;chromium;7-O-ethyl 2-O,3-O-dimethyl 5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate (PubChem CID 134885973) has the molecular formula C20H19CrO11P and a molecular weight of 518.33 g/mol. Its IUPAC name is carbon monoxide;chromium;7-O-ethyl 2-O,3-O-dimethyl 5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate.

Molecular Properties

Compound Namecarbon monoxide;chromium;7-O-ethyl 2-O,3-O-dimethyl 5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate
PubChem CID134885973
Molecular FormulaC20H19CrO11P
Molecular Weight518.33 g/mol
Exact Mass518.01
IUPAC Namecarbon monoxide;chromium;7-O-ethyl 2-O,3-O-dimethyl 5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate
SMILESCCOC(=O)P1C2C(C)=C(C)C1C(C(=O)OC)=C2C(=O)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C15H19O6P.5CO.Cr/c1-6-21-15(18)22-11-7(2)8(3)12(22)10(14(17)20-5)9(11)13(16)19-4;5*1-2;/h11-12H,6H2,1-5H3;;;;;;
InChIKeyGDJJJSBBJKUCSM-UHFFFAOYSA-N
XLogP2.18
TPSA178.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.33
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;chromium;7-O-ethyl 2-O,3-O-dimethyl 5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate?
The IUPAC name of carbon monoxide;chromium;7-O-ethyl 2-O,3-O-dimethyl 5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate (CID 134885973) is carbon monoxide;chromium;7-O-ethyl 2-O,3-O-dimethyl 5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate.
What is the SMILES notation for carbon monoxide;chromium;7-O-ethyl 2-O,3-O-dimethyl 5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate?
The canonical SMILES for carbon monoxide;chromium;7-O-ethyl 2-O,3-O-dimethyl 5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate is CCOC(=O)P1C2C(C)=C(C)C1C(C(=O)OC)=C2C(=O)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr].
What is the InChIKey of carbon monoxide;chromium;7-O-ethyl 2-O,3-O-dimethyl 5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate?
The InChIKey is GDJJJSBBJKUCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19O6P.5CO.Cr/c1-6-21-15(18)22-11-7(2)8(3)12(22)10(14(17)20-5)9(11)13(16)19-4;5*1-2;/h11-12H,6H2,1-5H3;;;;;;.
What are the key properties of carbon monoxide;chromium;7-O-ethyl 2-O,3-O-dimethyl 5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate?
carbon monoxide;chromium;7-O-ethyl 2-O,3-O-dimethyl 5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate has a molecular weight of 518.33 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;chromium;7-O-ethyl 2-O,3-O-dimethyl 5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate is sourced from PubChem (CID 134885973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).