diethyl (1S,5R)-tricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate

C17H24O4 — CID 56839833

IUPACdiethyl (1S,5R)-tricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H]2CCC3=CCC[C@@]32C1
InChIInChI=1S/C17H24O4/c1-3-20-14(18)17(15(19)21-4-2)10-13-8-7-12-6-5-9-16(12,13)11-17/h6,13H,3-5,7-11H2,1-2H3/t13-,16-/m1/s1
InChIKeyHALCINJRCHWNTQ-CZUORRHYSA-N
MW292.38 g/mol
LogP3.01
Rot. Bonds4

About diethyl (1S,5R)-tricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate

diethyl (1S,5R)-tricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate (PubChem CID 56839833) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is diethyl (1S,5R)-tricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,5R)-tricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate
PubChem CID56839833
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namediethyl (1S,5R)-tricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H]2CCC3=CCC[C@@]32C1
InChIInChI=1S/C17H24O4/c1-3-20-14(18)17(15(19)21-4-2)10-13-8-7-12-6-5-9-16(12,13)11-17/h6,13H,3-5,7-11H2,1-2H3/t13-,16-/m1/s1
InChIKeyHALCINJRCHWNTQ-CZUORRHYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.01
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,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate
CID 15479093
[(1R,2S,5R,6R)-2,4,6-trimethyl-2-tricyclo[3.3.3.01,5]undec-3-enyl]methyl acetate
CID 15479570
[(1R,2R,5S)-6,6,8-trimethyl-2-tricyclo[3.3.3.01,5]undec-7-enyl]methyl acetate
CID 163050099
methyl (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate
CID 162960156
[(1S,2S,5S,8R)-2,6,8-trimethyl-5-tricyclo[6.3.0.01,5]undec-6-enyl]methyl 3-methylbutanoate
CID 163020551
diethyl 5-oxo-3,3a,4,5-tetrahydropentalene-2,2(1H)-dicarboxylate
CID 11118994
Diethyl 3-methylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 272789
2-Ethyl 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548505
dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
CID 10969263
trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
CID 11011395
dimethyl (1R,7S,10R)-5-methyl-6-oxotricyclo[5.2.1.04,10]dec-4-ene-2,2-dicarboxylate
CID 11185020
dimethyl (3R,3aR)-3-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11379748

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,5R)-tricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate?
The IUPAC name of diethyl (1S,5R)-tricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate (CID 56839833) is diethyl (1S,5R)-tricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate.
What is the SMILES notation for diethyl (1S,5R)-tricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate?
The canonical SMILES for diethyl (1S,5R)-tricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@H]2CCC3=CCC[C@@]32C1.
What is the InChIKey of diethyl (1S,5R)-tricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate?
The InChIKey is HALCINJRCHWNTQ-CZUORRHYSA-N. The full InChI is InChI=1S/C17H24O4/c1-3-20-14(18)17(15(19)21-4-2)10-13-8-7-12-6-5-9-16(12,13)11-17/h6,13H,3-5,7-11H2,1-2H3/t13-,16-/m1/s1.
What are the key properties of diethyl (1S,5R)-tricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate?
diethyl (1S,5R)-tricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,5R)-tricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate is sourced from PubChem (CID 56839833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).