[(1S,2S,5S,6R)-6-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate

C15H16O3 — CID 11149221

IUPAC[(1S,2S,5S,6R)-6-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H]2O[C@H]1C[C@@H]2c1ccccc1
InChIInChI=1S/C15H16O3/c1-10(16)17-14-8-7-13-12(9-15(14)18-13)11-5-3-2-4-6-11/h2-8,12-15H,9H2,1H3/t12-,13+,14+,15+/m1/s1
InChIKeyFYVMLXIGOHSMLG-QPSCCSFWSA-N
MW244.29 g/mol
LogP2.43
Rot. Bonds2

About [(1S,2S,5S,6R)-6-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate

[(1S,2S,5S,6R)-6-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate (PubChem CID 11149221) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is [(1S,2S,5S,6R)-6-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,5S,6R)-6-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate
PubChem CID11149221
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name[(1S,2S,5S,6R)-6-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H]2O[C@H]1C[C@@H]2c1ccccc1
InChIInChI=1S/C15H16O3/c1-10(16)17-14-8-7-13-12(9-15(14)18-13)11-5-3-2-4-6-11/h2-8,12-15H,9H2,1H3/t12-,13+,14+,15+/m1/s1
InChIKeyFYVMLXIGOHSMLG-QPSCCSFWSA-N
XLogP2.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2S,5S,6R)-6-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4aR,7S,8S,8aR)-8-hydroxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] acetate
CID 10979135
[(2R,3R,6S)-3-acetyloxy-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101149191
[(4S,6S)-4-hydroxy-6-phenyloxan-2-yl] acetate
CID 134833790
[(3R,5R)-5-phenyloxolan-3-yl] acetate
CID 90478074
[(1R,2R,3R,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate
CID 101203626
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
[(1R,2R,3R,6R)-2-hydroxy-3,6-diphenylcyclohexyl] acetate
CID 38361315
[(3S,6R)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 102226049
[(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate
CID 10039969
(5-phenyloxolan-2-yl) acetate
CID 121009133
[(1S,4R,6R,7S,8Z,10S)-6-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-7-yl] acetate
CID 162968546
[(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate
CID 11396973

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6R)-6-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate?
The IUPAC name of [(1S,2S,5S,6R)-6-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate (CID 11149221) is [(1S,2S,5S,6R)-6-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate.
What is the SMILES notation for [(1S,2S,5S,6R)-6-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate?
The canonical SMILES for [(1S,2S,5S,6R)-6-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate is CC(=O)O[C@H]1C=C[C@@H]2O[C@H]1C[C@@H]2c1ccccc1.
What is the InChIKey of [(1S,2S,5S,6R)-6-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate?
The InChIKey is FYVMLXIGOHSMLG-QPSCCSFWSA-N. The full InChI is InChI=1S/C15H16O3/c1-10(16)17-14-8-7-13-12(9-15(14)18-13)11-5-3-2-4-6-11/h2-8,12-15H,9H2,1H3/t12-,13+,14+,15+/m1/s1.
What are the key properties of [(1S,2S,5S,6R)-6-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate?
[(1S,2S,5S,6R)-6-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate has a molecular weight of 244.29 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,6R)-6-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate is sourced from PubChem (CID 11149221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).