Diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate

C₁₅H₂₀O₅ — CID 122368755

About Diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate

Diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate (PubChem CID 122368755) has the molecular formula C₁₅H₂₀O₅ and a molecular weight of 280.32 g/mol. Its IUPAC name is diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate.

Molecular Properties

• Compound Name: Diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate
• PubChem CID: 122368755
• Molecular Formula: C₁₅H₂₀O₅
• Molecular Weight: 280.32 g/mol
• Exact Mass: 280.13
• IUPAC Name: diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate
• SMILES: C=CC[C@H]1C=CC(C(=O)OCC)=C(C(=O)OCC)[C@H]1O
• InChI: InChI=1S/C15H20O5/c1-4-7-10-8-9-11(14(17)19-5-2)12(13(10)16)15(18)20-6-3/h4,8-10,13,16H,1,5-7H2,2-3H3/t10-,13-/m0/s1
• InChIKey: PGNXTENIFLBELC-GWCFXTLKSA-N
• XLogP: 1.53
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	280.32
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate?

The IUPAC name of Diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate (CID 122368755) is diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate.

What is the SMILES notation for Diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate?

The canonical SMILES for Diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate is C=CC[C@H]1C=CC(C(=O)OCC)=C(C(=O)OCC)[C@H]1O.

What is the InChIKey of Diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate?

The InChIKey is PGNXTENIFLBELC-GWCFXTLKSA-N. The full InChI is InChI=1S/C15H20O5/c1-4-7-10-8-9-11(14(17)19-5-2)12(13(10)16)15(18)20-6-3/h4,8-10,13,16H,1,5-7H2,2-3H3/t10-,13-/m0/s1.

What are the key properties of Diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate?

Diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate is sourced from PubChem (CID 122368755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122368755 — identifiers, structure, computed properties (public domain)

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