ethyl (1R,2R,3aR,6aR)-2-benzoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate

C18H22O3 — CID 134853072

IUPACethyl (1R,2R,3aR,6aR)-2-benzoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2CCC[C@@H]2C[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C18H22O3/c1-2-21-18(20)16-14-10-6-9-13(14)11-15(16)17(19)12-7-4-3-5-8-12/h3-5,7-8,13-16H,2,6,9-11H2,1H3/t13-,14-,15-,16-/m1/s1
InChIKeyVFVJKRAONZFSJB-KLHDSHLOSA-N
MW286.37 g/mol
LogP3.48
Rot. Bonds4

About ethyl (1R,2R,3aR,6aR)-2-benzoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate

ethyl (1R,2R,3aR,6aR)-2-benzoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate (PubChem CID 134853072) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is ethyl (1R,2R,3aR,6aR)-2-benzoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3aR,6aR)-2-benzoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
PubChem CID134853072
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Nameethyl (1R,2R,3aR,6aR)-2-benzoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2CCC[C@@H]2C[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C18H22O3/c1-2-21-18(20)16-14-10-6-9-13(14)11-15(16)17(19)12-7-4-3-5-8-12/h3-5,7-8,13-16H,2,6,9-11H2,1H3/t13-,14-,15-,16-/m1/s1
InChIKeyVFVJKRAONZFSJB-KLHDSHLOSA-N
XLogP3.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (1R,2R,3aR,6aR)-2-benzoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate 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

4-Benzoyldihydro-3H-furan-2-one
CID 229759
2-Methyl 3-[2-(4-methylphenyl)-2-oxoethyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 3651390
Ethyl 2-acetyl-4-oxo-4-phenylbutanoate
CID 312893
Ethyl 4-oxo-4-phenylbutyrate
CID 80451
ethyl 1-oxo-2,3-dihydro-1H-indene-2-carboxylate
CID 10910629
Ethyl 4-oxo-2-(2-oxo-2-phenylethyl)-4-phenylbutanoate
CID 1897716
4-(4-Methylbenzoyl)oxolan-2-one
CID 3241447
2-Methyl 3-(2-oxo-2-phenylethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 3632817
Ethyl 2,3-dihydro-1-oxo-1H-indene-4-propanoate
CID 3241710
Benzenebutanoic acid, gamma-oxo-, methyl ester
CID 141190
Ethyl 1,3-dioxo-2,3-dihydro-1H-indene-2-carboxylate
CID 589648
Ethyl 6-oxo-6-phenylhexanoate
CID 3681727

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3aR,6aR)-2-benzoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3aR,6aR)-2-benzoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate (CID 134853072) is ethyl (1R,2R,3aR,6aR)-2-benzoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3aR,6aR)-2-benzoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3aR,6aR)-2-benzoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate is CCOC(=O)[C@@H]1[C@@H]2CCC[C@@H]2C[C@H]1C(=O)c1ccccc1.
What is the InChIKey of ethyl (1R,2R,3aR,6aR)-2-benzoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate?
The InChIKey is VFVJKRAONZFSJB-KLHDSHLOSA-N. The full InChI is InChI=1S/C18H22O3/c1-2-21-18(20)16-14-10-6-9-13(14)11-15(16)17(19)12-7-4-3-5-8-12/h3-5,7-8,13-16H,2,6,9-11H2,1H3/t13-,14-,15-,16-/m1/s1.
What are the key properties of ethyl (1R,2R,3aR,6aR)-2-benzoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate?
ethyl (1R,2R,3aR,6aR)-2-benzoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate has a molecular weight of 286.37 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3aR,6aR)-2-benzoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate is sourced from PubChem (CID 134853072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).