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

C10H12O4 — CID 11063342

IUPAC[(3R,6S)-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESC#CCO[C@@H]1C=C[C@@H](OC(C)=O)CO1
InChIInChI=1S/C10H12O4/c1-3-6-12-10-5-4-9(7-13-10)14-8(2)11/h1,4-5,9-10H,6-7H2,2H3/t9-,10+/m1/s1
InChIKeyIYADGGHKJKXTOM-ZJUUUORDSA-N
MW196.20 g/mol
LogP0.48
Rot. Bonds3

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

[(3R,6S)-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 11063342) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is [(3R,6S)-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[(3R,6S)-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-3-yl] acetate
PubChem CID11063342
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name[(3R,6S)-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESC#CCO[C@@H]1C=C[C@@H](OC(C)=O)CO1
InChIInChI=1S/C10H12O4/c1-3-6-12-10-5-4-9(7-13-10)14-8(2)11/h1,4-5,9-10H,6-7H2,2H3/t9-,10+/m1/s1
InChIKeyIYADGGHKJKXTOM-ZJUUUORDSA-N
XLogP0.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-3-yl] acetate?
The IUPAC name of [(3R,6S)-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-3-yl] acetate (CID 11063342) is [(3R,6S)-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-3-yl] acetate.
What is the SMILES notation for [(3R,6S)-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-3-yl] acetate?
The canonical SMILES for [(3R,6S)-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-3-yl] acetate is C#CCO[C@@H]1C=C[C@@H](OC(C)=O)CO1.
What is the InChIKey of [(3R,6S)-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is IYADGGHKJKXTOM-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H12O4/c1-3-6-12-10-5-4-9(7-13-10)14-8(2)11/h1,4-5,9-10H,6-7H2,2H3/t9-,10+/m1/s1.
What are the key properties of [(3R,6S)-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-3-yl] acetate?
[(3R,6S)-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 196.20 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 11063342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).