dimethyl (1R,5S)-9-methyltricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate

C16H22O4 — CID 164679622

IUPACdimethyl (1R,5S)-9-methyltricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2CCC3=C(C)CC[C@]32C1
InChIInChI=1S/C16H22O4/c1-10-6-7-15-9-16(13(17)19-2,14(18)20-3)8-11(15)4-5-12(10)15/h11H,4-9H2,1-3H3/t11-,15+/m0/s1
InChIKeyLLVDBETYRXAFKJ-XHDPSFHLSA-N
MW278.35 g/mol
LogP2.62
Rot. Bonds2

About dimethyl (1R,5S)-9-methyltricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate

dimethyl (1R,5S)-9-methyltricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate (PubChem CID 164679622) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is dimethyl (1R,5S)-9-methyltricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,5S)-9-methyltricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate
PubChem CID164679622
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namedimethyl (1R,5S)-9-methyltricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2CCC3=C(C)CC[C@]32C1
InChIInChI=1S/C16H22O4/c1-10-6-7-15-9-16(13(17)19-2,14(18)20-3)8-11(15)4-5-12(10)15/h11H,4-9H2,1-3H3/t11-,15+/m0/s1
InChIKeyLLVDBETYRXAFKJ-XHDPSFHLSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.62
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

methyl (1R,5R,8S,9R)-2,5,9-trimethyl-4-oxotricyclo[6.3.0.01,5]undec-2-ene-3-carboxylate
CID 14682634
methyl (1R,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate
CID 15479093
methyl (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate
CID 162960156
dimethyl (1R,7S,10R)-5-methyl-6-oxotricyclo[5.2.1.04,10]dec-4-ene-2,2-dicarboxylate
CID 11185020
Dimethyl 6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11311298
triethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate
CID 11702816
diethyl (1S,5R)-tricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate
CID 56839833
Dimethyl 7,7-dimethyl-6-(3-oxobutyl)bicyclo[3.2.0]hept-5-ene-3,3-dicarboxylate
CID 60172744
Dimethyl 6-methyl-4-(3-methylbut-1-en-2-yl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 72811209
dimethyl (3R,3aR)-3,6-dimethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101110387
dimethyl (3R,3aS)-3,6-dimethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101110395
Diethyl 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
CID 101259783

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,5S)-9-methyltricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate?
The IUPAC name of dimethyl (1R,5S)-9-methyltricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate (CID 164679622) is dimethyl (1R,5S)-9-methyltricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,5S)-9-methyltricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,5S)-9-methyltricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@H]2CCC3=C(C)CC[C@]32C1.
What is the InChIKey of dimethyl (1R,5S)-9-methyltricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate?
The InChIKey is LLVDBETYRXAFKJ-XHDPSFHLSA-N. The full InChI is InChI=1S/C16H22O4/c1-10-6-7-15-9-16(13(17)19-2,14(18)20-3)8-11(15)4-5-12(10)15/h11H,4-9H2,1-3H3/t11-,15+/m0/s1.
What are the key properties of dimethyl (1R,5S)-9-methyltricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate?
dimethyl (1R,5S)-9-methyltricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,5S)-9-methyltricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate is sourced from PubChem (CID 164679622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).