(1R,4S,5S,6S,8R)-5,6-dibenzoyl-8-methylbicyclo[2.2.2]octan-2-one

C23H22O3 — CID 101488433

IUPAC(1R,4S,5S,6S,8R)-5,6-dibenzoyl-8-methylbicyclo[2.2.2]octan-2-one
SMILESC[C@@H]1C[C@H]2C(=O)C[C@@H]1[C@H](C(=O)c1ccccc1)[C@H]2C(=O)c1ccccc1
InChIInChI=1S/C23H22O3/c1-14-12-18-19(24)13-17(14)20(22(25)15-8-4-2-5-9-15)21(18)23(26)16-10-6-3-7-11-16/h2-11,14,17-18,20-21H,12-13H2,1H3/t14-,17+,18+,20+,21+/m1/s1
InChIKeySDJHCGFXYSFGFW-WFUUAIFHSA-N
MW346.43 g/mol
LogP4.23
Rot. Bonds4

About (1R,4S,5S,6S,8R)-5,6-dibenzoyl-8-methylbicyclo[2.2.2]octan-2-one

(1R,4S,5S,6S,8R)-5,6-dibenzoyl-8-methylbicyclo[2.2.2]octan-2-one (PubChem CID 101488433) has the molecular formula C23H22O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is (1R,4S,5S,6S,8R)-5,6-dibenzoyl-8-methylbicyclo[2.2.2]octan-2-one.

Molecular Properties

Compound Name(1R,4S,5S,6S,8R)-5,6-dibenzoyl-8-methylbicyclo[2.2.2]octan-2-one
PubChem CID101488433
Molecular FormulaC23H22O3
Molecular Weight346.43 g/mol
Exact Mass346.16
IUPAC Name(1R,4S,5S,6S,8R)-5,6-dibenzoyl-8-methylbicyclo[2.2.2]octan-2-one
SMILESC[C@@H]1C[C@H]2C(=O)C[C@@H]1[C@H](C(=O)c1ccccc1)[C@H]2C(=O)c1ccccc1
InChIInChI=1S/C23H22O3/c1-14-12-18-19(24)13-17(14)20(22(25)15-8-4-2-5-9-15)21(18)23(26)16-10-6-3-7-11-16/h2-11,14,17-18,20-21H,12-13H2,1H3/t14-,17+,18+,20+,21+/m1/s1
InChIKeySDJHCGFXYSFGFW-WFUUAIFHSA-N
XLogP4.23
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,4S,5S,6S,8R)-5,6-dibenzoyl-8-methylbicyclo[2.2.2]octan-2-one 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

[(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 98136767
(4S,5S)-4-benzoyl-5-methyloxolan-2-one
CID 99865015
2-benzoylcyclopentane-1,3-dione
CID 15625879
[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid
CID 899673
(2,4-dihydroxyoxolan-3-yl)-phenylmethanone
CID 174518097
[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-phenylmethanone
CID 23243414
phenyl-[(1R,2S,6S,7S,8S,9R,10R)-9-tetracyclo[5.3.1.02,6.08,10]undec-3-enyl]methanone
CID 10106166
[(1S,2R,5R)-6-oxo-2-bicyclo[3.2.0]heptanyl] benzoate
CID 129392345
trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate
CID 12996560
phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
CID 99951737
(1S,6R)-6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 744231

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,6S,8R)-5,6-dibenzoyl-8-methylbicyclo[2.2.2]octan-2-one?
The IUPAC name of (1R,4S,5S,6S,8R)-5,6-dibenzoyl-8-methylbicyclo[2.2.2]octan-2-one (CID 101488433) is (1R,4S,5S,6S,8R)-5,6-dibenzoyl-8-methylbicyclo[2.2.2]octan-2-one.
What is the SMILES notation for (1R,4S,5S,6S,8R)-5,6-dibenzoyl-8-methylbicyclo[2.2.2]octan-2-one?
The canonical SMILES for (1R,4S,5S,6S,8R)-5,6-dibenzoyl-8-methylbicyclo[2.2.2]octan-2-one is C[C@@H]1C[C@H]2C(=O)C[C@@H]1[C@H](C(=O)c1ccccc1)[C@H]2C(=O)c1ccccc1.
What is the InChIKey of (1R,4S,5S,6S,8R)-5,6-dibenzoyl-8-methylbicyclo[2.2.2]octan-2-one?
The InChIKey is SDJHCGFXYSFGFW-WFUUAIFHSA-N. The full InChI is InChI=1S/C23H22O3/c1-14-12-18-19(24)13-17(14)20(22(25)15-8-4-2-5-9-15)21(18)23(26)16-10-6-3-7-11-16/h2-11,14,17-18,20-21H,12-13H2,1H3/t14-,17+,18+,20+,21+/m1/s1.
What are the key properties of (1R,4S,5S,6S,8R)-5,6-dibenzoyl-8-methylbicyclo[2.2.2]octan-2-one?
(1R,4S,5S,6S,8R)-5,6-dibenzoyl-8-methylbicyclo[2.2.2]octan-2-one has a molecular weight of 346.43 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,6S,8R)-5,6-dibenzoyl-8-methylbicyclo[2.2.2]octan-2-one is sourced from PubChem (CID 101488433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).