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

C26H26Cl2O7 — CID 22813450

IUPACdimethyl 1-benzyl-5-[[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(Cc3ccccc3)C=C(COC(=O)[C@@H]3[C@H](C=C(Cl)Cl)C3(C)C)C1O2
InChIInChI=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/t16-,19-,21?,26?/m0/s1
InChIKeyDQWQEAHMNSTDAT-YCEDDERPSA-N
MW521.39 g/mol
LogP4.08
Rot. Bonds8

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

dimethyl 1-benzyl-5-[[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 22813450) has the molecular formula C26H26Cl2O7 and a molecular weight of 521.39 g/mol. Its IUPAC name is dimethyl 1-benzyl-5-[[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzyl-5-[[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID22813450
Molecular FormulaC26H26Cl2O7
Molecular Weight521.39 g/mol
Exact Mass520.11
IUPAC Namedimethyl 1-benzyl-5-[[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(Cc3ccccc3)C=C(COC(=O)[C@@H]3[C@H](C=C(Cl)Cl)C3(C)C)C1O2
InChIInChI=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/t16-,19-,21?,26?/m0/s1
InChIKeyDQWQEAHMNSTDAT-YCEDDERPSA-N
XLogP4.08
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzyl-5-[[(1R,3R)-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-[[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 22813450) is dimethyl 1-benzyl-5-[[(1R,3R)-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-[[(1R,3R)-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-[[(1R,3R)-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)[C@@H]3[C@H](C=C(Cl)Cl)C3(C)C)C1O2.
What is the InChIKey of dimethyl 1-benzyl-5-[[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is DQWQEAHMNSTDAT-YCEDDERPSA-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/t16-,19-,21?,26?/m0/s1.
What are the key properties of dimethyl 1-benzyl-5-[[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl 1-benzyl-5-[[(1R,3R)-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-[[(1R,3R)-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 22813450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).