dimethyl 1-benzyl-5-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C26H26Cl2O7 — CID 20525528

About dimethyl 1-benzyl-5-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl 1-benzyl-5-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 20525528) has the molecular formula C26H26Cl2O7 and a molecular weight of 521.39 g/mol. Its IUPAC name is dimethyl 1-benzyl-5-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 1-benzyl-5-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
• PubChem CID: 20525528
• Molecular Formula: C26H26Cl2O7
• Molecular Weight: 521.39 g/mol
• Exact Mass: 520.11
• IUPAC Name: dimethyl 1-benzyl-5-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)C2(Cc3ccccc3)C=C(COC(=O)C3C(C=C(Cl)Cl)C3(C)C)C1O2
• InChI: InChI=1S/C26H26Cl2O7/c1-25(2)16(10-17(27)28)19(25)24(31)34-13-15-12-26(11-14-8-6-5-7-9-14)20(23(30)33-4)18(21(15)35-26)22(29)32-3/h5-10,12,16,19,21H,11,13H2,1-4H3
• InChIKey: DQWQEAHMNSTDAT-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.39
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzyl-5-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?

The IUPAC name of dimethyl 1-benzyl-5-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 20525528) is dimethyl 1-benzyl-5-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

What is the SMILES notation for dimethyl 1-benzyl-5-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?

The canonical SMILES for dimethyl 1-benzyl-5-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(Cc3ccccc3)C=C(COC(=O)C3C(C=C(Cl)Cl)C3(C)C)C1O2.

What is the InChIKey of dimethyl 1-benzyl-5-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?

The InChIKey is DQWQEAHMNSTDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2O7/c1-25(2)16(10-17(27)28)19(25)24(31)34-13-15-12-26(11-14-8-6-5-7-9-14)20(23(30)33-4)18(21(15)35-26)22(29)32-3/h5-10,12,16,19,21H,11,13H2,1-4H3.

What are the key properties of dimethyl 1-benzyl-5-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?

dimethyl 1-benzyl-5-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 521.39 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 1-benzyl-5-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 20525528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).