ethyl (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate

C14H18O4 — CID 11975867

IUPACethyl (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate
SMILESCCOC(=O)C1=C[C@H]2C=C[C@@H]1[C@@H]1OC(C)(C)O[C@H]21
InChIInChI=1S/C14H18O4/c1-4-16-13(15)10-7-8-5-6-9(10)12-11(8)17-14(2,3)18-12/h5-9,11-12H,4H2,1-3H3/t8-,9+,11-,12+/m1/s1
InChIKeyRAMQXAJSJRNAII-DMWPJOQESA-N
MW250.29 g/mol
LogP1.81
Rot. Bonds2

About ethyl (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate

ethyl (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate (PubChem CID 11975867) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethyl (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate
PubChem CID11975867
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethyl (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate
SMILESCCOC(=O)C1=C[C@H]2C=C[C@@H]1[C@@H]1OC(C)(C)O[C@H]21
InChIInChI=1S/C14H18O4/c1-4-16-13(15)10-7-8-5-6-9(10)12-11(8)17-14(2,3)18-12/h5-9,11-12H,4H2,1-3H3/t8-,9+,11-,12+/m1/s1
InChIKeyRAMQXAJSJRNAII-DMWPJOQESA-N
XLogP1.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate?
The IUPAC name of ethyl (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate (CID 11975867) is ethyl (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate.
What is the SMILES notation for ethyl (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate?
The canonical SMILES for ethyl (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate is CCOC(=O)C1=C[C@H]2C=C[C@@H]1[C@@H]1OC(C)(C)O[C@H]21.
What is the InChIKey of ethyl (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate?
The InChIKey is RAMQXAJSJRNAII-DMWPJOQESA-N. The full InChI is InChI=1S/C14H18O4/c1-4-16-13(15)10-7-8-5-6-9(10)12-11(8)17-14(2,3)18-12/h5-9,11-12H,4H2,1-3H3/t8-,9+,11-,12+/m1/s1.
What are the key properties of ethyl (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate?
ethyl (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylate is sourced from PubChem (CID 11975867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).