[(Z,3R)-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate

C₁₄H₂₀O₅ — CID 155539444

About [(Z,3R)-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate

[(Z,3R)-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate (PubChem CID 155539444) has the molecular formula C₁₄H₂₀O₅ and a molecular weight of 268.31 g/mol. Its IUPAC name is [(Z,3R)-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate.

Molecular Properties

• Compound Name: [(Z,3R)-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate
• PubChem CID: 155539444
• Molecular Formula: C₁₄H₂₀O₅
• Molecular Weight: 268.31 g/mol
• Exact Mass: 268.13
• IUPAC Name: [(Z,3R)-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate
• SMILES: CCCC[C@H](/C=C\[C@@H]1OC(=O)C=C[C@@H]1O)OC(C)=O
• InChI: InChI=1S/C14H20O5/c1-3-4-5-11(18-10(2)15)6-8-13-12(16)7-9-14(17)19-13/h6-9,11-13,16H,3-5H2,1-2H3/b8-6-/t11-,12+,13+/m1/s1
• InChIKey: DYWKRIWLCNEWRY-DBYWJTLPSA-N
• XLogP: 1.51
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	268.31
LogP ≤ 5	1.51
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 [(Z,3R)-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate?

The IUPAC name of [(Z,3R)-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate (CID 155539444) is [(Z,3R)-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate.

What is the SMILES notation for [(Z,3R)-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate?

The canonical SMILES for [(Z,3R)-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate is CCCC[C@H](/C=C\[C@@H]1OC(=O)C=C[C@@H]1O)OC(C)=O.

What is the InChIKey of [(Z,3R)-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate?

The InChIKey is DYWKRIWLCNEWRY-DBYWJTLPSA-N. The full InChI is InChI=1S/C14H20O5/c1-3-4-5-11(18-10(2)15)6-8-13-12(16)7-9-14(17)19-13/h6-9,11-13,16H,3-5H2,1-2H3/b8-6-/t11-,12+,13+/m1/s1.

What are the key properties of [(Z,3R)-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate?

[(Z,3R)-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate has a molecular weight of 268.31 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z,3R)-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate is sourced from PubChem (CID 155539444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155539444 — identifiers, structure, computed properties (public domain)

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