[(2R,3S)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C₁₃H₁₆O₅ — CID 134971112

About [(2R,3S)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 134971112) has the molecular formula C₁₃H₁₆O₅ and a molecular weight of 252.27 g/mol. Its IUPAC name is [(2R,3S)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
• PubChem CID: 134971112
• Molecular Formula: C₁₃H₁₆O₅
• Molecular Weight: 252.27 g/mol
• Exact Mass: 252.10
• IUPAC Name: [(2R,3S)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
• SMILES: CC#CC1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
• InChI: InChI=1S/C13H16O5/c1-4-5-11-6-7-12(17-10(3)15)13(18-11)8-16-9(2)14/h6-7,11-13H,8H2,1-3H3/t11?,12-,13+/m0/s1
• InChIKey: WMYGJWJAZPYEMJ-LWNNLKQOSA-N
• XLogP: 0.83
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	252.27
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

The IUPAC name of [(2R,3S)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 134971112) is [(2R,3S)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC#CC1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1.

What is the InChIKey of [(2R,3S)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

The InChIKey is WMYGJWJAZPYEMJ-LWNNLKQOSA-N. The full InChI is InChI=1S/C13H16O5/c1-4-5-11-6-7-12(17-10(3)15)13(18-11)8-16-9(2)14/h6-7,11-13H,8H2,1-3H3/t11?,12-,13+/m0/s1.

What are the key properties of [(2R,3S)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

[(2R,3S)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 252.27 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 134971112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134971112 — identifiers, structure, computed properties (public domain)

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