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

C₁₁H₁₄O₃ — CID 134971113

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

[(2S,3R)-2-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 134971113) has the molecular formula C₁₁H₁₄O₃ and a molecular weight of 194.23 g/mol. Its IUPAC name is [(2S,3R)-2-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R)-2-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-3-yl] acetate
• PubChem CID: 134971113
• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.09
• IUPAC Name: [(2S,3R)-2-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-3-yl] acetate
• SMILES: CC#CC1C=C[C@@H](OC(C)=O)[C@H](C)O1
• InChI: InChI=1S/C11H14O3/c1-4-5-10-6-7-11(8(2)13-10)14-9(3)12/h6-8,10-11H,1-3H3/t8-,10?,11+/m0/s1
• InChIKey: FQQYZFVPMWMHCL-UMYMBVSISA-N
• XLogP: 1.28
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	194.23
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of [(2S,3R)-2-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-3-yl] acetate (CID 134971113) is [(2S,3R)-2-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-3-yl] acetate.

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

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

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

The InChIKey is FQQYZFVPMWMHCL-UMYMBVSISA-N. The full InChI is InChI=1S/C11H14O3/c1-4-5-10-6-7-11(8(2)13-10)14-9(3)12/h6-8,10-11H,1-3H3/t8-,10?,11+/m0/s1.

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

[(2S,3R)-2-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 194.23 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-2-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 134971113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134971113 — identifiers, structure, computed properties (public domain)

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