[(2S,3S)-2-(2-phenylethynyl)oxan-3-yl] acetate

C15H16O3 — CID 10900866

IUPAC[(2S,3S)-2-(2-phenylethynyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1CCCO[C@H]1C#Cc1ccccc1
InChIInChI=1S/C15H16O3/c1-12(16)18-15-8-5-11-17-14(15)10-9-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8,11H2,1H3/t14-,15-/m0/s1
InChIKeyDFTBCTHYVHKZFY-GJZGRUSLSA-N
MW244.29 g/mol
LogP2.15
Rot. Bonds1

About [(2S,3S)-2-(2-phenylethynyl)oxan-3-yl] acetate

[(2S,3S)-2-(2-phenylethynyl)oxan-3-yl] acetate (PubChem CID 10900866) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is [(2S,3S)-2-(2-phenylethynyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-2-(2-phenylethynyl)oxan-3-yl] acetate
PubChem CID10900866
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name[(2S,3S)-2-(2-phenylethynyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1CCCO[C@H]1C#Cc1ccccc1
InChIInChI=1S/C15H16O3/c1-12(16)18-15-8-5-11-17-14(15)10-9-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8,11H2,1H3/t14-,15-/m0/s1
InChIKeyDFTBCTHYVHKZFY-GJZGRUSLSA-N
XLogP2.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(2-phenylethynyl)oxan-3-yl] acetate?
The IUPAC name of [(2S,3S)-2-(2-phenylethynyl)oxan-3-yl] acetate (CID 10900866) is [(2S,3S)-2-(2-phenylethynyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-2-(2-phenylethynyl)oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S)-2-(2-phenylethynyl)oxan-3-yl] acetate is CC(=O)O[C@H]1CCCO[C@H]1C#Cc1ccccc1.
What is the InChIKey of [(2S,3S)-2-(2-phenylethynyl)oxan-3-yl] acetate?
The InChIKey is DFTBCTHYVHKZFY-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H16O3/c1-12(16)18-15-8-5-11-17-14(15)10-9-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8,11H2,1H3/t14-,15-/m0/s1.
What are the key properties of [(2S,3S)-2-(2-phenylethynyl)oxan-3-yl] acetate?
[(2S,3S)-2-(2-phenylethynyl)oxan-3-yl] acetate has a molecular weight of 244.29 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(2-phenylethynyl)oxan-3-yl] acetate is sourced from PubChem (CID 10900866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).