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

C13H14O3 — CID 102226049

IUPAC[(3S,6R)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@H](c2ccccc2)OC1
InChIInChI=1S/C13H14O3/c1-10(14)16-12-7-8-13(15-9-12)11-5-3-2-4-6-11/h2-8,12-13H,9H2,1H3/t12-,13+/m0/s1
InChIKeyOLLORHYEJGCZAO-QWHCGFSZSA-N
MW218.25 g/mol
LogP2.25
Rot. Bonds2

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

[(3S,6R)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 102226049) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is [(3S,6R)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6R)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] acetate
PubChem CID102226049
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name[(3S,6R)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@H](c2ccccc2)OC1
InChIInChI=1S/C13H14O3/c1-10(14)16-12-7-8-13(15-9-12)11-5-3-2-4-6-11/h2-8,12-13H,9H2,1H3/t12-,13+/m0/s1
InChIKeyOLLORHYEJGCZAO-QWHCGFSZSA-N
XLogP2.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S,6R)-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate
CID 10869489
(3R,6R)-6-phenyl-3,6-dihydro-2H-pyran-3-ol
CID 129411804
[(3R,6S)-6-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-3-yl] acetate
CID 102074961
[(2R,3R,6S)-3-acetyloxy-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101149191
[(3R,5R)-5-phenyloxolan-3-yl] acetate
CID 90478074
[(3S,6R)-6-(2,4-dioxopentan-3-yl)-3,6-dihydro-2H-pyran-3-yl] acetate
CID 11770552
[(1S,2S,5S,6R)-6-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate
CID 11149221
(4-phenylmethoxycyclopent-2-en-1-yl) acetate
CID 22754072
[(3S,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 101107557
(6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl) acetate
CID 14604665
(5-phenyloxolan-2-yl) acetate
CID 121009133
[(4aR,7S,8S,8aR)-8-hydroxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] acetate
CID 10979135

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The IUPAC name of [(3S,6R)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] acetate (CID 102226049) is [(3S,6R)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] acetate.
What is the SMILES notation for [(3S,6R)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The canonical SMILES for [(3S,6R)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] acetate is CC(=O)O[C@H]1C=C[C@H](c2ccccc2)OC1.
What is the InChIKey of [(3S,6R)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is OLLORHYEJGCZAO-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H14O3/c1-10(14)16-12-7-8-13(15-9-12)11-5-3-2-4-6-11/h2-8,12-13H,9H2,1H3/t12-,13+/m0/s1.
What are the key properties of [(3S,6R)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] acetate?
[(3S,6R)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 218.25 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 102226049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).