[(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate

C21H20O3 — CID 122202162

IUPAC[(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate
SMILESO=C(O[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20O3/c22-19(14-7-3-1-4-8-14)18-16-11-12-17(13-16)20(18)24-21(23)15-9-5-2-6-10-15/h1-10,16-18,20H,11-13H2/t16-,17+,18+,20-/m0/s1
InChIKeyKSFOCIKQYBVZNA-XFKSJGNHSA-N
MW320.39 g/mol
LogP4.14
Rot. Bonds4

About [(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate

[(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate (PubChem CID 122202162) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is [(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate.

Molecular Properties

Compound Name[(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate
PubChem CID122202162
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Name[(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate
SMILESO=C(O[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20O3/c22-19(14-7-3-1-4-8-14)18-16-11-12-17(13-16)20(18)24-21(23)15-9-5-2-6-10-15/h1-10,16-18,20H,11-13H2/t16-,17+,18+,20-/m0/s1
InChIKeyKSFOCIKQYBVZNA-XFKSJGNHSA-N
XLogP4.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate?
The IUPAC name of [(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate (CID 122202162) is [(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate.
What is the SMILES notation for [(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate?
The canonical SMILES for [(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate is O=C(O[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate?
The InChIKey is KSFOCIKQYBVZNA-XFKSJGNHSA-N. The full InChI is InChI=1S/C21H20O3/c22-19(14-7-3-1-4-8-14)18-16-11-12-17(13-16)20(18)24-21(23)15-9-5-2-6-10-15/h1-10,16-18,20H,11-13H2/t16-,17+,18+,20-/m0/s1.
What are the key properties of [(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate?
[(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate has a molecular weight of 320.39 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate is sourced from PubChem (CID 122202162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).