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

C15H20O4 — CID 101079031

IUPACdimethyl (1R,7R,11S)-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-/m1/s1
InChIKeyHWLSHJVPOOYKPB-YUSALJHKSA-N
MW264.32 g/mol
LogP2.09
Rot. Bonds2

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

dimethyl (1R,7R,11S)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate (PubChem CID 101079031) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is dimethyl (1R,7R,11S)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,7R,11S)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate
PubChem CID101079031
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namedimethyl (1R,7R,11S)-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-/m1/s1
InChIKeyHWLSHJVPOOYKPB-YUSALJHKSA-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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Related Compounds

dimethyl (1R,7S,11R)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate
CID 101079028
dimethyl (1S,7S,11R)-5-methylsulfanyltricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate
CID 101079034
methyl (6R)-8-oxotricyclo[4.3.0.02,9]nonane-9-carboxylate
CID 102192950
dimethyl bicyclo[5.1.0]octane-8,8-dicarboxylate
CID 14547848
methyl (1S,4aS,8aR)-1-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 134975616
methyl 1-amino-3-cyclobutylcyclobutane-1-carboxylate;hydrochloride
CID 138991482
dimethyl (4aR,11cS)-7-methyl-2,3,4,4a,6,11c-hexahydro-1H-benzo[c]carbazole-5,5-dicarboxylate
CID 11485043
dimethyl (3E)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 23726844
methyl 1-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylate
CID 86587087
methyl 7-phenylbicyclo[4.1.0]heptane-7-carboxylate
CID 22084933
dimethyl 6-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate
CID 71429976
dimethyl (3aS,6aR,9aS,9bR)-2-oxo-3,3a,4,5,6,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-9,9-dicarboxylate
CID 101373754

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,7R,11S)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate?
The IUPAC name of dimethyl (1R,7R,11S)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate (CID 101079031) is dimethyl (1R,7R,11S)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R,7R,11S)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (1R,7R,11S)-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,7R,11S)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate?
The InChIKey is HWLSHJVPOOYKPB-YUSALJHKSA-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-/m1/s1.
What are the key properties of dimethyl (1R,7R,11S)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate?
dimethyl (1R,7R,11S)-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,7R,11S)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate is sourced from PubChem (CID 101079031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).