dimethyl (1S,9S)-1-methyltricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate

C17H20O4 — CID 71567947

IUPACdimethyl (1S,9S)-1-methyltricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2Cc3ccccc3[C@]1(C)C2
InChIInChI=1S/C17H20O4/c1-16-9-11(8-12-6-4-5-7-13(12)16)10-17(16,14(18)20-2)15(19)21-3/h4-7,11H,8-10H2,1-3H3/t11-,16-/m0/s1
InChIKeyKCZUXZKQMYMAQB-ZBEGNZNMSA-N
MW288.34 g/mol
LogP2.24
Rot. Bonds2

About dimethyl (1S,9S)-1-methyltricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate

dimethyl (1S,9S)-1-methyltricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate (PubChem CID 71567947) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is dimethyl (1S,9S)-1-methyltricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,9S)-1-methyltricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
PubChem CID71567947
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namedimethyl (1S,9S)-1-methyltricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2Cc3ccccc3[C@]1(C)C2
InChIInChI=1S/C17H20O4/c1-16-9-11(8-12-6-4-5-7-13(12)16)10-17(16,14(18)20-2)15(19)21-3/h4-7,11H,8-10H2,1-3H3/t11-,16-/m0/s1
InChIKeyKCZUXZKQMYMAQB-ZBEGNZNMSA-N
XLogP2.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,9S)-1-methyltricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate?
The IUPAC name of dimethyl (1S,9S)-1-methyltricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate (CID 71567947) is dimethyl (1S,9S)-1-methyltricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate.
What is the SMILES notation for dimethyl (1S,9S)-1-methyltricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate?
The canonical SMILES for dimethyl (1S,9S)-1-methyltricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H]2Cc3ccccc3[C@]1(C)C2.
What is the InChIKey of dimethyl (1S,9S)-1-methyltricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate?
The InChIKey is KCZUXZKQMYMAQB-ZBEGNZNMSA-N. The full InChI is InChI=1S/C17H20O4/c1-16-9-11(8-12-6-4-5-7-13(12)16)10-17(16,14(18)20-2)15(19)21-3/h4-7,11H,8-10H2,1-3H3/t11-,16-/m0/s1.
What are the key properties of dimethyl (1S,9S)-1-methyltricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate?
dimethyl (1S,9S)-1-methyltricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate has a molecular weight of 288.34 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,9S)-1-methyltricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate is sourced from PubChem (CID 71567947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).