[(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate

C₁₁H₁₆O₃ — CID 158004987

About [(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate

[(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate (PubChem CID 158004987) has the molecular formula C₁₁H₁₆O₃ and a molecular weight of 196.25 g/mol. Its IUPAC name is [(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate.

Molecular Properties

• Compound Name: [(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate
• PubChem CID: 158004987
• Molecular Formula: C₁₁H₁₆O₃
• Molecular Weight: 196.25 g/mol
• Exact Mass: 196.11
• IUPAC Name: [(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate
• SMILES: C#C[C@]1(CC)OC(OC(C)=O)C[C@@H]1C
• InChI: InChI=1S/C11H16O3/c1-5-11(6-2)8(3)7-10(14-11)13-9(4)12/h1,8,10H,6-7H2,2-4H3/t8-,10?,11+/m0/s1
• InChIKey: FTQYWDPPPCQPKR-UMYMBVSISA-N
• XLogP: 1.71
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	196.25
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate?

The IUPAC name of [(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate (CID 158004987) is [(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate.

What is the SMILES notation for [(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate?

The canonical SMILES for [(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate is C#C[C@]1(CC)OC(OC(C)=O)C[C@@H]1C.

What is the InChIKey of [(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate?

The InChIKey is FTQYWDPPPCQPKR-UMYMBVSISA-N. The full InChI is InChI=1S/C11H16O3/c1-5-11(6-2)8(3)7-10(14-11)13-9(4)12/h1,8,10H,6-7H2,2-4H3/t8-,10?,11+/m0/s1.

What are the key properties of [(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate?

[(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate has a molecular weight of 196.25 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate is sourced from PubChem (CID 158004987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158004987 — identifiers, structure, computed properties (public domain)

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