dimethyl (1R,7S,11R)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate

C15H20O4 — CID 101079028

IUPACdimethyl (1R,7S,11R)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=CC[C@@H]3CCC[C@@H]1[C@H]23
InChIInChI=1S/C15H20O4/c1-18-13(16)15(14(17)19-2)8-10-7-6-9-4-3-5-11(15)12(9)10/h7,9,11-12H,3-6,8H2,1-2H3/t9-,11+,12-/m0/s1
InChIKeyHWLSHJVPOOYKPB-WCQGTBRESA-N
MW264.32 g/mol
LogP2.09
Rot. Bonds2

About dimethyl (1R,7S,11R)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate

dimethyl (1R,7S,11R)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate (PubChem CID 101079028) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is dimethyl (1R,7S,11R)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,7S,11R)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate
PubChem CID101079028
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namedimethyl (1R,7S,11R)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=CC[C@@H]3CCC[C@@H]1[C@H]23
InChIInChI=1S/C15H20O4/c1-18-13(16)15(14(17)19-2)8-10-7-6-9-4-3-5-11(15)12(9)10/h7,9,11-12H,3-6,8H2,1-2H3/t9-,11+,12-/m0/s1
InChIKeyHWLSHJVPOOYKPB-WCQGTBRESA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,7S,11R)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate?
The IUPAC name of dimethyl (1R,7S,11R)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate (CID 101079028) is dimethyl (1R,7S,11R)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R,7S,11R)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (1R,7S,11R)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=CC[C@@H]3CCC[C@@H]1[C@H]23.
What is the InChIKey of dimethyl (1R,7S,11R)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate?
The InChIKey is HWLSHJVPOOYKPB-WCQGTBRESA-N. The full InChI is InChI=1S/C15H20O4/c1-18-13(16)15(14(17)19-2)8-10-7-6-9-4-3-5-11(15)12(9)10/h7,9,11-12H,3-6,8H2,1-2H3/t9-,11+,12-/m0/s1.
What are the key properties of dimethyl (1R,7S,11R)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate?
dimethyl (1R,7S,11R)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,7S,11R)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate is sourced from PubChem (CID 101079028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).