ethyl (1R,2S,4S,8R)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate;ethyl (1S,2R,4R,8S)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate

C34H44O8 — CID 139095334

About ethyl (1R,2S,4S,8R)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate;ethyl (1S,2R,4R,8S)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate

ethyl (1R,2S,4S,8R)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate;ethyl (1S,2R,4R,8S)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate (PubChem CID 139095334) has the molecular formula C34H44O8 and a molecular weight of 580.72 g/mol. Its IUPAC name is ethyl (1R,2S,4S,8R)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate;ethyl (1S,2R,4R,8S)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,2S,4S,8R)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate;ethyl (1S,2R,4R,8S)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
• PubChem CID: 139095334
• Molecular Formula: C34H44O8
• Molecular Weight: 580.72 g/mol
• Exact Mass: 580.30
• IUPAC Name: ethyl (1R,2S,4S,8R)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate;ethyl (1S,2R,4R,8S)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
• SMILES: C=CC[C@@]12C(=O)[C@@]3(CO3)[C@@](C)(C=C1C)C[C@H]2C(=O)OCC.C=CC[C@]12C(=O)[C@]3(CO3)[C@](C)(C=C1C)C[C@@H]2C(=O)OCC
• InChI: InChI=1S/2C17H22O4/c2*1-5-7-16-11(3)8-15(4,17(10-21-17)14(16)19)9-12(16)13(18)20-6-2/h2*5,8,12H,1,6-7,9-10H2,2-4H3/t2*12-,15-,16+,17-/m10/s1
• InChIKey: PQKRYBASUZBBRH-XXYQUOPZSA-N
• XLogP: 4.87
• TPSA: 111.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.72
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,4S,8R)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate;ethyl (1S,2R,4R,8S)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?

The IUPAC name of ethyl (1R,2S,4S,8R)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate;ethyl (1S,2R,4R,8S)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate (CID 139095334) is ethyl (1R,2S,4S,8R)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate;ethyl (1S,2R,4R,8S)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate.

What is the SMILES notation for ethyl (1R,2S,4S,8R)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate;ethyl (1S,2R,4R,8S)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?

The canonical SMILES for ethyl (1R,2S,4S,8R)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate;ethyl (1S,2R,4R,8S)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate is C=CC[C@@]12C(=O)[C@@]3(CO3)[C@@](C)(C=C1C)C[C@H]2C(=O)OCC.C=CC[C@]12C(=O)[C@]3(CO3)[C@](C)(C=C1C)C[C@@H]2C(=O)OCC.

What is the InChIKey of ethyl (1R,2S,4S,8R)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate;ethyl (1S,2R,4R,8S)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?

The InChIKey is PQKRYBASUZBBRH-XXYQUOPZSA-N. The full InChI is InChI=1S/2C17H22O4/c2*1-5-7-16-11(3)8-15(4,17(10-21-17)14(16)19)9-12(16)13(18)20-6-2/h2*5,8,12H,1,6-7,9-10H2,2-4H3/t2*12-,15-,16+,17-/m10/s1.

What are the key properties of ethyl (1R,2S,4S,8R)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate;ethyl (1S,2R,4R,8S)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?

ethyl (1R,2S,4S,8R)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate;ethyl (1S,2R,4R,8S)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate has a molecular weight of 580.72 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,2S,4S,8R)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate;ethyl (1S,2R,4R,8S)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate is sourced from PubChem (CID 139095334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).