[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-hydroxy-2-phenylacetate

C15H16O3 — CID 101492912

IUPAC[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-hydroxy-2-phenylacetate
SMILESO=C(O[C@H]1C[C@H]2C=C[C@@H]1C2)[C@@H](O)c1ccccc1
InChIInChI=1S/C15H16O3/c16-14(11-4-2-1-3-5-11)15(17)18-13-9-10-6-7-12(13)8-10/h1-7,10,12-14,16H,8-9H2/t10-,12+,13-,14-/m0/s1
InChIKeyFGMFPGQJUGAFIJ-GHYVTOPFSA-N
MW244.29 g/mol
LogP2.23
Rot. Bonds3

About [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-hydroxy-2-phenylacetate

[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-hydroxy-2-phenylacetate (PubChem CID 101492912) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-hydroxy-2-phenylacetate
PubChem CID101492912
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-hydroxy-2-phenylacetate
SMILESO=C(O[C@H]1C[C@H]2C=C[C@@H]1C2)[C@@H](O)c1ccccc1
InChIInChI=1S/C15H16O3/c16-14(11-4-2-1-3-5-11)15(17)18-13-9-10-6-7-12(13)8-10/h1-7,10,12-14,16H,8-9H2/t10-,12+,13-,14-/m0/s1
InChIKeyFGMFPGQJUGAFIJ-GHYVTOPFSA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-hydroxy-2-phenylacetate with MolForge

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Related Compounds

[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-hydroxy-2-phenylacetate
CID 101492910
[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-acetyloxy-2-phenylacetate
CID 101492909
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317
[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate
CID 1268036
(2-hydroxy-2-phenylacetyl) 2-hydroxy-2-phenylacetate
CID 14706693
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;hydrobromide
CID 5821
(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate
CID 4979373
[(2S,3R)-2-acetyloxyoxan-3-yl] (2S)-2-hydroxy-2-phenylacetate
CID 16743876
[(4R,6R)-1,2,2,6-tetramethylpiperidin-4-yl] (2R)-2-hydroxy-2-phenylacetate
CID 25021673
[(1S,5R)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate;hydrobromide
CID 169441406
2-[4-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)naphthalen-1-yl]acetic acid
CID 68585279
1-(2-hydroxy-2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 57243420

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-hydroxy-2-phenylacetate?
The IUPAC name of [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-hydroxy-2-phenylacetate (CID 101492912) is [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-hydroxy-2-phenylacetate is O=C(O[C@H]1C[C@H]2C=C[C@@H]1C2)[C@@H](O)c1ccccc1.
What is the InChIKey of [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-hydroxy-2-phenylacetate?
The InChIKey is FGMFPGQJUGAFIJ-GHYVTOPFSA-N. The full InChI is InChI=1S/C15H16O3/c16-14(11-4-2-1-3-5-11)15(17)18-13-9-10-6-7-12(13)8-10/h1-7,10,12-14,16H,8-9H2/t10-,12+,13-,14-/m0/s1.
What are the key properties of [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-hydroxy-2-phenylacetate?
[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-hydroxy-2-phenylacetate has a molecular weight of 244.29 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 101492912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).