ethyl (2S,8'R)-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate

C15H18O4 — CID 135041963

IUPACethyl (2S,8'R)-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate
SMILESCCOC(=O)[C@@H]1CC23CCCC2=CC1C(=O)[C@@]31CO1
InChIInChI=1S/C15H18O4/c1-2-18-13(17)11-7-14-5-3-4-9(14)6-10(11)12(16)15(14)8-19-15/h6,10-11H,2-5,7-8H2,1H3/t10?,11-,14?,15+/m1/s1
InChIKeyRQJACAXJGFGQOZ-XNSJETLRSA-N
MW262.30 g/mol
LogP1.63
Rot. Bonds2

About ethyl (2S,8'R)-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate

ethyl (2S,8'R)-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate (PubChem CID 135041963) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is ethyl (2S,8'R)-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate.

Molecular Properties

Compound Nameethyl (2S,8'R)-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate
PubChem CID135041963
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Nameethyl (2S,8'R)-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate
SMILESCCOC(=O)[C@@H]1CC23CCCC2=CC1C(=O)[C@@]31CO1
InChIInChI=1S/C15H18O4/c1-2-18-13(17)11-7-14-5-3-4-9(14)6-10(11)12(16)15(14)8-19-15/h6,10-11H,2-5,7-8H2,1H3/t10?,11-,14?,15+/m1/s1
InChIKeyRQJACAXJGFGQOZ-XNSJETLRSA-N
XLogP1.63
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,8'R)-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate?
The IUPAC name of ethyl (2S,8'R)-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate (CID 135041963) is ethyl (2S,8'R)-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate.
What is the SMILES notation for ethyl (2S,8'R)-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate?
The canonical SMILES for ethyl (2S,8'R)-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate is CCOC(=O)[C@@H]1CC23CCCC2=CC1C(=O)[C@@]31CO1.
What is the InChIKey of ethyl (2S,8'R)-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate?
The InChIKey is RQJACAXJGFGQOZ-XNSJETLRSA-N. The full InChI is InChI=1S/C15H18O4/c1-2-18-13(17)11-7-14-5-3-4-9(14)6-10(11)12(16)15(14)8-19-15/h6,10-11H,2-5,7-8H2,1H3/t10?,11-,14?,15+/m1/s1.
What are the key properties of ethyl (2S,8'R)-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate?
ethyl (2S,8'R)-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate has a molecular weight of 262.30 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,8'R)-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate is sourced from PubChem (CID 135041963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).