carbon monoxide;dimethyl 5,6,7-trimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten

C18H17O9PW — CID 85415330

IUPACcarbon monoxide;dimethyl 5,6,7-trimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten
SMILESCOC(=O)C1=C(C(=O)OC)C2C(C)=C(C)C1P2C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[W]
InChIInChI=1S/C13H17O4P.5CO.W/c1-6-7(2)11-9(13(15)17-4)8(12(14)16-3)10(6)18(11)5;5*1-2;/h10-11H,1-5H3;;;;;;
InChIKeyQCAJLWVBYKOUIK-UHFFFAOYSA-N
MW592.14 g/mol
LogP1.65
Rot. Bonds2

About carbon monoxide;dimethyl 5,6,7-trimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten

carbon monoxide;dimethyl 5,6,7-trimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten (PubChem CID 85415330) has the molecular formula C18H17O9PW and a molecular weight of 592.14 g/mol. Its IUPAC name is carbon monoxide;dimethyl 5,6,7-trimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten.

Molecular Properties

Compound Namecarbon monoxide;dimethyl 5,6,7-trimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten
PubChem CID85415330
Molecular FormulaC18H17O9PW
Molecular Weight592.14 g/mol
Exact Mass592.01
IUPAC Namecarbon monoxide;dimethyl 5,6,7-trimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten
SMILESCOC(=O)C1=C(C(=O)OC)C2C(C)=C(C)C1P2C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[W]
InChIInChI=1S/C13H17O4P.5CO.W/c1-6-7(2)11-9(13(15)17-4)8(12(14)16-3)10(6)18(11)5;5*1-2;/h10-11H,1-5H3;;;;;;
InChIKeyQCAJLWVBYKOUIK-UHFFFAOYSA-N
XLogP1.65
TPSA152.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.14
LogP ≤ 51.65
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': '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;dimethyl 5,6,7-trimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten?
The IUPAC name of carbon monoxide;dimethyl 5,6,7-trimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten (CID 85415330) is carbon monoxide;dimethyl 5,6,7-trimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten.
What is the SMILES notation for carbon monoxide;dimethyl 5,6,7-trimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten?
The canonical SMILES for carbon monoxide;dimethyl 5,6,7-trimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten is COC(=O)C1=C(C(=O)OC)C2C(C)=C(C)C1P2C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[W].
What is the InChIKey of carbon monoxide;dimethyl 5,6,7-trimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten?
The InChIKey is QCAJLWVBYKOUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O4P.5CO.W/c1-6-7(2)11-9(13(15)17-4)8(12(14)16-3)10(6)18(11)5;5*1-2;/h10-11H,1-5H3;;;;;;.
What are the key properties of carbon monoxide;dimethyl 5,6,7-trimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten?
carbon monoxide;dimethyl 5,6,7-trimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten has a molecular weight of 592.14 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;dimethyl 5,6,7-trimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten is sourced from PubChem (CID 85415330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).