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

C17H18O4 — CID 101492909

IUPAC[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-acetyloxy-2-phenylacetate
SMILESCC(=O)O[C@H](C(=O)O[C@@H]1C[C@H]2C=C[C@@H]1C2)c1ccccc1
InChIInChI=1S/C17H18O4/c1-11(18)20-16(13-5-3-2-4-6-13)17(19)21-15-10-12-7-8-14(15)9-12/h2-8,12,14-16H,9-10H2,1H3/t12-,14+,15+,16-/m0/s1
InChIKeyCSMOMZZDHMKCAU-XZDPQHSOSA-N
MW286.33 g/mol
LogP2.80
Rot. Bonds4

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

[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-acetyloxy-2-phenylacetate (PubChem CID 101492909) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-acetyloxy-2-phenylacetate.

Molecular Properties

Compound Name[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-acetyloxy-2-phenylacetate
PubChem CID101492909
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-acetyloxy-2-phenylacetate
SMILESCC(=O)O[C@H](C(=O)O[C@@H]1C[C@H]2C=C[C@@H]1C2)c1ccccc1
InChIInChI=1S/C17H18O4/c1-11(18)20-16(13-5-3-2-4-6-13)17(19)21-15-10-12-7-8-14(15)9-12/h2-8,12,14-16H,9-10H2,1H3/t12-,14+,15+,16-/m0/s1
InChIKeyCSMOMZZDHMKCAU-XZDPQHSOSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-acetyloxy-2-phenylacetate?
The IUPAC name of [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-acetyloxy-2-phenylacetate (CID 101492909) is [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-acetyloxy-2-phenylacetate.
What is the SMILES notation for [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-acetyloxy-2-phenylacetate?
The canonical SMILES for [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-acetyloxy-2-phenylacetate is CC(=O)O[C@H](C(=O)O[C@@H]1C[C@H]2C=C[C@@H]1C2)c1ccccc1.
What is the InChIKey of [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-acetyloxy-2-phenylacetate?
The InChIKey is CSMOMZZDHMKCAU-XZDPQHSOSA-N. The full InChI is InChI=1S/C17H18O4/c1-11(18)20-16(13-5-3-2-4-6-13)17(19)21-15-10-12-7-8-14(15)9-12/h2-8,12,14-16H,9-10H2,1H3/t12-,14+,15+,16-/m0/s1.
What are the key properties of [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-acetyloxy-2-phenylacetate?
[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-acetyloxy-2-phenylacetate has a molecular weight of 286.33 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-acetyloxy-2-phenylacetate is sourced from PubChem (CID 101492909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).