ethyl (2E,4E,6R)-6-[(3R,5S,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoate

C20H28O5 — CID 134938991

About ethyl (2E,4E,6R)-6-[(3R,5S,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoate

ethyl (2E,4E,6R)-6-[(3R,5S,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoate (PubChem CID 134938991) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is ethyl (2E,4E,6R)-6-[(3R,5S,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoate.

Molecular Properties

• Compound Name: ethyl (2E,4E,6R)-6-[(3R,5S,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoate
• PubChem CID: 134938991
• Molecular Formula: C20H28O5
• Molecular Weight: 348.44 g/mol
• Exact Mass: 348.19
• IUPAC Name: ethyl (2E,4E,6R)-6-[(3R,5S,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoate
• SMILES: CCOC(=O)/C=C/C(C)=C/[C@@H](C)[C@H]1OC2(C)O[C@@H](C=C[C@@]23CO3)C1C
• InChI: InChI=1S/C20H28O5/c1-6-22-17(21)8-7-13(2)11-14(3)18-15(4)16-9-10-20(12-23-20)19(5,24-16)25-18/h7-11,14-16,18H,6,12H2,1-5H3/b8-7+,13-11+/t14-,15?,16+,18-,19?,20-/m1/s1
• InChIKey: DNJKWQFENWWNGN-ZYVFCPBVSA-N
• XLogP: 3.16
• TPSA: 57.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.44
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6R)-6-[(3R,5S,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoate?

The IUPAC name of ethyl (2E,4E,6R)-6-[(3R,5S,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoate (CID 134938991) is ethyl (2E,4E,6R)-6-[(3R,5S,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoate.

What is the SMILES notation for ethyl (2E,4E,6R)-6-[(3R,5S,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoate?

The canonical SMILES for ethyl (2E,4E,6R)-6-[(3R,5S,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoate is CCOC(=O)/C=C/C(C)=C/[C@@H](C)[C@H]1OC2(C)O[C@@H](C=C[C@@]23CO3)C1C.

What is the InChIKey of ethyl (2E,4E,6R)-6-[(3R,5S,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoate?

The InChIKey is DNJKWQFENWWNGN-ZYVFCPBVSA-N. The full InChI is InChI=1S/C20H28O5/c1-6-22-17(21)8-7-13(2)11-14(3)18-15(4)16-9-10-20(12-23-20)19(5,24-16)25-18/h7-11,14-16,18H,6,12H2,1-5H3/b8-7+,13-11+/t14-,15?,16+,18-,19?,20-/m1/s1.

What are the key properties of ethyl (2E,4E,6R)-6-[(3R,5S,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoate?

ethyl (2E,4E,6R)-6-[(3R,5S,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoate has a molecular weight of 348.44 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,4E,6R)-6-[(3R,5S,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoate is sourced from PubChem (CID 134938991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).