diethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate

C20H30O4 — CID 135066983

IUPACdiethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate
SMILESC=C[C@@]12CC[C@H]3CCCC[C@]3(CC1(C(=O)OCC)C(=O)OCC)C2
InChIInChI=1S/C20H30O4/c1-4-19-12-10-15-9-7-8-11-18(15,13-19)14-20(19,16(21)23-5-2)17(22)24-6-3/h4,15H,1,5-14H2,2-3H3/t15-,18-,19+/m1/s1
InChIKeyWNMMOPWUPYZVOJ-LZQZEXGQSA-N
MW334.46 g/mol
LogP4.04
Rot. Bonds5

About diethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate

diethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate (PubChem CID 135066983) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is diethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate
PubChem CID135066983
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Namediethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate
SMILESC=C[C@@]12CC[C@H]3CCCC[C@]3(CC1(C(=O)OCC)C(=O)OCC)C2
InChIInChI=1S/C20H30O4/c1-4-19-12-10-15-9-7-8-11-18(15,13-19)14-20(19,16(21)23-5-2)17(22)24-6-3/h4,15H,1,5-14H2,2-3H3/t15-,18-,19+/m1/s1
InChIKeyWNMMOPWUPYZVOJ-LZQZEXGQSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.04
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 diethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate?
The IUPAC name of diethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate (CID 135066983) is diethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate.
What is the SMILES notation for diethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate?
The canonical SMILES for diethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate is C=C[C@@]12CC[C@H]3CCCC[C@]3(CC1(C(=O)OCC)C(=O)OCC)C2.
What is the InChIKey of diethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate?
The InChIKey is WNMMOPWUPYZVOJ-LZQZEXGQSA-N. The full InChI is InChI=1S/C20H30O4/c1-4-19-12-10-15-9-7-8-11-18(15,13-19)14-20(19,16(21)23-5-2)17(22)24-6-3/h4,15H,1,5-14H2,2-3H3/t15-,18-,19+/m1/s1.
What are the key properties of diethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate?
diethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate has a molecular weight of 334.46 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,6R,9S)-9-ethenyltricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate is sourced from PubChem (CID 135066983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).