methyl (1R,2R,4S)-1,4,5,6-tetrachloro-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylate

C11H12Cl4O4 — CID 13462419

IUPACmethyl (1R,2R,4S)-1,4,5,6-tetrachloro-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(OC)OC
InChIInChI=1S/C11H12Cl4O4/c1-17-8(16)5-4-9(14)6(12)7(13)10(5,15)11(9,18-2)19-3/h5H,4H2,1-3H3/t5-,9-,10+/m1/s1
InChIKeyLHVTVVKGOZZWQP-PDFZIDOMSA-N
MW350.03 g/mol
LogP2.83
Rot. Bonds3

About methyl (1R,2R,4S)-1,4,5,6-tetrachloro-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl (1R,2R,4S)-1,4,5,6-tetrachloro-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 13462419) has the molecular formula C11H12Cl4O4 and a molecular weight of 350.03 g/mol. Its IUPAC name is methyl (1R,2R,4S)-1,4,5,6-tetrachloro-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4S)-1,4,5,6-tetrachloro-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID13462419
Molecular FormulaC11H12Cl4O4
Molecular Weight350.03 g/mol
Exact Mass347.95
IUPAC Namemethyl (1R,2R,4S)-1,4,5,6-tetrachloro-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(OC)OC
InChIInChI=1S/C11H12Cl4O4/c1-17-8(16)5-4-9(14)6(12)7(13)10(5,15)11(9,18-2)19-3/h5H,4H2,1-3H3/t5-,9-,10+/m1/s1
InChIKeyLHVTVVKGOZZWQP-PDFZIDOMSA-N
XLogP2.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.03
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S)-1,4,5,6-tetrachloro-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1R,2R,4S)-1,4,5,6-tetrachloro-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 13462419) is methyl (1R,2R,4S)-1,4,5,6-tetrachloro-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,4S)-1,4,5,6-tetrachloro-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1R,2R,4S)-1,4,5,6-tetrachloro-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)[C@H]1C[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(OC)OC.
What is the InChIKey of methyl (1R,2R,4S)-1,4,5,6-tetrachloro-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is LHVTVVKGOZZWQP-PDFZIDOMSA-N. The full InChI is InChI=1S/C11H12Cl4O4/c1-17-8(16)5-4-9(14)6(12)7(13)10(5,15)11(9,18-2)19-3/h5H,4H2,1-3H3/t5-,9-,10+/m1/s1.
What are the key properties of methyl (1R,2R,4S)-1,4,5,6-tetrachloro-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1R,2R,4S)-1,4,5,6-tetrachloro-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 350.03 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4S)-1,4,5,6-tetrachloro-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 13462419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).