carbon monoxide;dimethyl (1S,4R)-7-(chloromethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten

C18H16ClO9PW — CID 135049634

IUPACcarbon monoxide;dimethyl (1S,4R)-7-(chloromethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C(C)=C(C)[C@H]1P2CCl.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[W]
InChIInChI=1S/C13H16ClO4P.5CO.W/c1-6-7(2)11-9(13(16)18-4)8(12(15)17-3)10(6)19(11)5-14;5*1-2;/h10-11H,5H2,1-4H3;;;;;;/t10-,11+,19?;;;;;;
InChIKeyFXEWSIIMYFIVRV-ULTAHEMQSA-N
MW626.58 g/mol
LogP2.22
Rot. Bonds3

About carbon monoxide;dimethyl (1S,4R)-7-(chloromethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten

carbon monoxide;dimethyl (1S,4R)-7-(chloromethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten (PubChem CID 135049634) has the molecular formula C18H16ClO9PW and a molecular weight of 626.58 g/mol. Its IUPAC name is carbon monoxide;dimethyl (1S,4R)-7-(chloromethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten.

Molecular Properties

Compound Namecarbon monoxide;dimethyl (1S,4R)-7-(chloromethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten
PubChem CID135049634
Molecular FormulaC18H16ClO9PW
Molecular Weight626.58 g/mol
Exact Mass625.97
IUPAC Namecarbon monoxide;dimethyl (1S,4R)-7-(chloromethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C(C)=C(C)[C@H]1P2CCl.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[W]
InChIInChI=1S/C13H16ClO4P.5CO.W/c1-6-7(2)11-9(13(16)18-4)8(12(15)17-3)10(6)19(11)5-14;5*1-2;/h10-11H,5H2,1-4H3;;;;;;/t10-,11+,19?;;;;;;
InChIKeyFXEWSIIMYFIVRV-ULTAHEMQSA-N
XLogP2.22
TPSA152.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.58
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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;dimethyl (1S,4R)-7-(chloromethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten?
The IUPAC name of carbon monoxide;dimethyl (1S,4R)-7-(chloromethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten (CID 135049634) is carbon monoxide;dimethyl (1S,4R)-7-(chloromethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten.
What is the SMILES notation for carbon monoxide;dimethyl (1S,4R)-7-(chloromethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten?
The canonical SMILES for carbon monoxide;dimethyl (1S,4R)-7-(chloromethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten is COC(=O)C1=C(C(=O)OC)[C@@H]2C(C)=C(C)[C@H]1P2CCl.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[W].
What is the InChIKey of carbon monoxide;dimethyl (1S,4R)-7-(chloromethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten?
The InChIKey is FXEWSIIMYFIVRV-ULTAHEMQSA-N. The full InChI is InChI=1S/C13H16ClO4P.5CO.W/c1-6-7(2)11-9(13(16)18-4)8(12(15)17-3)10(6)19(11)5-14;5*1-2;/h10-11H,5H2,1-4H3;;;;;;/t10-,11+,19?;;;;;;.
What are the key properties of carbon monoxide;dimethyl (1S,4R)-7-(chloromethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten?
carbon monoxide;dimethyl (1S,4R)-7-(chloromethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten has a molecular weight of 626.58 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;dimethyl (1S,4R)-7-(chloromethyl)-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;tungsten is sourced from PubChem (CID 135049634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).