dimethyl (1S,2R,5R,6S)-3,4-dichlorotricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate

C14H12Cl2O4 — CID 98398605

IUPACdimethyl (1S,2R,5R,6S)-3,4-dichlorotricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2C=C[C@H]1[C@H]1C(Cl)=C(Cl)[C@@H]12
InChIInChI=1S/C14H12Cl2O4/c1-19-13(17)9-5-3-4-6(10(9)14(18)20-2)8-7(5)11(15)12(8)16/h3-8H,1-2H3/t5-,6-,7+,8+/m0/s1
InChIKeyNBFRZMUPVAPSFP-RULNZFCNSA-N
MW315.15 g/mol
LogP2.38
Rot. Bonds2

About dimethyl (1S,2R,5R,6S)-3,4-dichlorotricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate

dimethyl (1S,2R,5R,6S)-3,4-dichlorotricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate (PubChem CID 98398605) has the molecular formula C14H12Cl2O4 and a molecular weight of 315.15 g/mol. Its IUPAC name is dimethyl (1S,2R,5R,6S)-3,4-dichlorotricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,5R,6S)-3,4-dichlorotricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate
PubChem CID98398605
Molecular FormulaC14H12Cl2O4
Molecular Weight315.15 g/mol
Exact Mass314.01
IUPAC Namedimethyl (1S,2R,5R,6S)-3,4-dichlorotricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2C=C[C@H]1[C@H]1C(Cl)=C(Cl)[C@@H]12
InChIInChI=1S/C14H12Cl2O4/c1-19-13(17)9-5-3-4-6(10(9)14(18)20-2)8-7(5)11(15)12(8)16/h3-8H,1-2H3/t5-,6-,7+,8+/m0/s1
InChIKeyNBFRZMUPVAPSFP-RULNZFCNSA-N
XLogP2.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.15
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl (1S,2R,5R,6S)-3,4-dichlorotricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,5R,6S)-3,4-dichlorotricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,5R,6S)-3,4-dichlorotricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate (CID 98398605) is dimethyl (1S,2R,5R,6S)-3,4-dichlorotricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,5R,6S)-3,4-dichlorotricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,5R,6S)-3,4-dichlorotricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@H]2C=C[C@H]1[C@H]1C(Cl)=C(Cl)[C@@H]12.
What is the InChIKey of dimethyl (1S,2R,5R,6S)-3,4-dichlorotricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate?
The InChIKey is NBFRZMUPVAPSFP-RULNZFCNSA-N. The full InChI is InChI=1S/C14H12Cl2O4/c1-19-13(17)9-5-3-4-6(10(9)14(18)20-2)8-7(5)11(15)12(8)16/h3-8H,1-2H3/t5-,6-,7+,8+/m0/s1.
What are the key properties of dimethyl (1S,2R,5R,6S)-3,4-dichlorotricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate?
dimethyl (1S,2R,5R,6S)-3,4-dichlorotricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate has a molecular weight of 315.15 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,5R,6S)-3,4-dichlorotricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate is sourced from PubChem (CID 98398605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).