dimethyl (1R,2R,3S,4S,5R,6R,7S,8R)-3-chloro-4-(trichloromethyl)tricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate

C15H16Cl4O4 — CID 124837043

IUPACdimethyl (1R,2R,3S,4S,5R,6R,7S,8R)-3-chloro-4-(trichloromethyl)tricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]1C(=O)OC)[C@@H]1[C@@H]2[C@H](Cl)[C@H]1C(Cl)(Cl)Cl
InChIInChI=1S/C15H16Cl4O4/c1-22-13(20)9-5-3-4-6(10(9)14(21)23-2)8-7(5)11(12(8)16)15(17,18)19/h3-12H,1-2H3/t5-,6+,7-,8-,9+,10-,11+,12+/m1/s1
InChIKeyZHFQQVKDSXTXHT-DRELSCCUSA-N
MW402.10 g/mol
LogP3.22
Rot. Bonds2

About dimethyl (1R,2R,3S,4S,5R,6R,7S,8R)-3-chloro-4-(trichloromethyl)tricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate

dimethyl (1R,2R,3S,4S,5R,6R,7S,8R)-3-chloro-4-(trichloromethyl)tricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate (PubChem CID 124837043) has the molecular formula C15H16Cl4O4 and a molecular weight of 402.10 g/mol. Its IUPAC name is dimethyl (1R,2R,3S,4S,5R,6R,7S,8R)-3-chloro-4-(trichloromethyl)tricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,3S,4S,5R,6R,7S,8R)-3-chloro-4-(trichloromethyl)tricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate
PubChem CID124837043
Molecular FormulaC15H16Cl4O4
Molecular Weight402.10 g/mol
Exact Mass399.98
IUPAC Namedimethyl (1R,2R,3S,4S,5R,6R,7S,8R)-3-chloro-4-(trichloromethyl)tricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]1C(=O)OC)[C@@H]1[C@@H]2[C@H](Cl)[C@H]1C(Cl)(Cl)Cl
InChIInChI=1S/C15H16Cl4O4/c1-22-13(20)9-5-3-4-6(10(9)14(21)23-2)8-7(5)11(12(8)16)15(17,18)19/h3-12H,1-2H3/t5-,6+,7-,8-,9+,10-,11+,12+/m1/s1
InChIKeyZHFQQVKDSXTXHT-DRELSCCUSA-N
XLogP3.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.10
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl (1R,2R,3S,4S,5R,6R,7S,8R)-3-chloro-4-(trichloromethyl)tricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,3S,4S,5R,6R,7S,8R)-3-chloro-4-(trichloromethyl)tricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,3S,4S,5R,6R,7S,8R)-3-chloro-4-(trichloromethyl)tricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate (CID 124837043) is dimethyl (1R,2R,3S,4S,5R,6R,7S,8R)-3-chloro-4-(trichloromethyl)tricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,3S,4S,5R,6R,7S,8R)-3-chloro-4-(trichloromethyl)tricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,3S,4S,5R,6R,7S,8R)-3-chloro-4-(trichloromethyl)tricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate is COC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]1C(=O)OC)[C@@H]1[C@@H]2[C@H](Cl)[C@H]1C(Cl)(Cl)Cl.
What is the InChIKey of dimethyl (1R,2R,3S,4S,5R,6R,7S,8R)-3-chloro-4-(trichloromethyl)tricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate?
The InChIKey is ZHFQQVKDSXTXHT-DRELSCCUSA-N. The full InChI is InChI=1S/C15H16Cl4O4/c1-22-13(20)9-5-3-4-6(10(9)14(21)23-2)8-7(5)11(12(8)16)15(17,18)19/h3-12H,1-2H3/t5-,6+,7-,8-,9+,10-,11+,12+/m1/s1.
What are the key properties of dimethyl (1R,2R,3S,4S,5R,6R,7S,8R)-3-chloro-4-(trichloromethyl)tricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate?
dimethyl (1R,2R,3S,4S,5R,6R,7S,8R)-3-chloro-4-(trichloromethyl)tricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate has a molecular weight of 402.10 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,3S,4S,5R,6R,7S,8R)-3-chloro-4-(trichloromethyl)tricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate is sourced from PubChem (CID 124837043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).