dimethyl (1R,2R,5S,6S)-tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate

C13H14O4 — CID 13197754

IUPACdimethyl (1R,2R,5S,6S)-tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C13H14O4/c1-16-12(14)10-8-6-3-4-7(5-6)9(8)11(10)13(15)17-2/h3-4,6-9H,5H2,1-2H3/t6-,7+,8+,9-
InChIKeyKGTYJEHMSCHIIN-OJOKCITNSA-N
MW234.25 g/mol
LogP1.08
Rot. Bonds2

About dimethyl (1R,2R,5S,6S)-tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate

dimethyl (1R,2R,5S,6S)-tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate (PubChem CID 13197754) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is dimethyl (1R,2R,5S,6S)-tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,5S,6S)-tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate
PubChem CID13197754
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namedimethyl (1R,2R,5S,6S)-tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C13H14O4/c1-16-12(14)10-8-6-3-4-7(5-6)9(8)11(10)13(15)17-2/h3-4,6-9H,5H2,1-2H3/t6-,7+,8+,9-
InChIKeyKGTYJEHMSCHIIN-OJOKCITNSA-N
XLogP1.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,5S,6S)-tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,5S,6S)-tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate (CID 13197754) is dimethyl (1R,2R,5S,6S)-tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,5S,6S)-tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,5S,6S)-tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of dimethyl (1R,2R,5S,6S)-tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate?
The InChIKey is KGTYJEHMSCHIIN-OJOKCITNSA-N. The full InChI is InChI=1S/C13H14O4/c1-16-12(14)10-8-6-3-4-7(5-6)9(8)11(10)13(15)17-2/h3-4,6-9H,5H2,1-2H3/t6-,7+,8+,9-.
What are the key properties of dimethyl (1R,2R,5S,6S)-tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate?
dimethyl (1R,2R,5S,6S)-tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,5S,6S)-tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate is sourced from PubChem (CID 13197754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).