[(1S,5S)-2,2-dimethyl-5-naphthalen-2-ylsulfanyl-3-oxocyclopentyl] 2,2-dimethylpropanoate

C22H26O3S — CID 58752466

IUPAC[(1S,5S)-2,2-dimethyl-5-naphthalen-2-ylsulfanyl-3-oxocyclopentyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H]1[C@@H](Sc2ccc3ccccc3c2)CC(=O)C1(C)C
InChIInChI=1S/C22H26O3S/c1-21(2,3)20(24)25-19-17(13-18(23)22(19,4)5)26-16-11-10-14-8-6-7-9-15(14)12-16/h6-12,17,19H,13H2,1-5H3/t17-,19+/m0/s1
InChIKeyYNBNWMLOTNUWOU-PKOBYXMFSA-N
MW370.51 g/mol
LogP5.26
Rot. Bonds3

About [(1S,5S)-2,2-dimethyl-5-naphthalen-2-ylsulfanyl-3-oxocyclopentyl] 2,2-dimethylpropanoate

[(1S,5S)-2,2-dimethyl-5-naphthalen-2-ylsulfanyl-3-oxocyclopentyl] 2,2-dimethylpropanoate (PubChem CID 58752466) has the molecular formula C22H26O3S and a molecular weight of 370.51 g/mol. Its IUPAC name is [(1S,5S)-2,2-dimethyl-5-naphthalen-2-ylsulfanyl-3-oxocyclopentyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,5S)-2,2-dimethyl-5-naphthalen-2-ylsulfanyl-3-oxocyclopentyl] 2,2-dimethylpropanoate
PubChem CID58752466
Molecular FormulaC22H26O3S
Molecular Weight370.51 g/mol
Exact Mass370.16
IUPAC Name[(1S,5S)-2,2-dimethyl-5-naphthalen-2-ylsulfanyl-3-oxocyclopentyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H]1[C@@H](Sc2ccc3ccccc3c2)CC(=O)C1(C)C
InChIInChI=1S/C22H26O3S/c1-21(2,3)20(24)25-19-17(13-18(23)22(19,4)5)26-16-11-10-14-8-6-7-9-15(14)12-16/h6-12,17,19H,13H2,1-5H3/t17-,19+/m0/s1
InChIKeyYNBNWMLOTNUWOU-PKOBYXMFSA-N
XLogP5.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.51
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,5S)-2,2-dimethyl-5-naphthalen-2-ylsulfanyl-3-oxocyclopentyl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-2,2-dimethyl-5-naphthalen-2-ylsulfanyl-3-oxocyclopentyl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,5S)-2,2-dimethyl-5-naphthalen-2-ylsulfanyl-3-oxocyclopentyl] 2,2-dimethylpropanoate (CID 58752466) is [(1S,5S)-2,2-dimethyl-5-naphthalen-2-ylsulfanyl-3-oxocyclopentyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,5S)-2,2-dimethyl-5-naphthalen-2-ylsulfanyl-3-oxocyclopentyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,5S)-2,2-dimethyl-5-naphthalen-2-ylsulfanyl-3-oxocyclopentyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@@H]1[C@@H](Sc2ccc3ccccc3c2)CC(=O)C1(C)C.
What is the InChIKey of [(1S,5S)-2,2-dimethyl-5-naphthalen-2-ylsulfanyl-3-oxocyclopentyl] 2,2-dimethylpropanoate?
The InChIKey is YNBNWMLOTNUWOU-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H26O3S/c1-21(2,3)20(24)25-19-17(13-18(23)22(19,4)5)26-16-11-10-14-8-6-7-9-15(14)12-16/h6-12,17,19H,13H2,1-5H3/t17-,19+/m0/s1.
What are the key properties of [(1S,5S)-2,2-dimethyl-5-naphthalen-2-ylsulfanyl-3-oxocyclopentyl] 2,2-dimethylpropanoate?
[(1S,5S)-2,2-dimethyl-5-naphthalen-2-ylsulfanyl-3-oxocyclopentyl] 2,2-dimethylpropanoate has a molecular weight of 370.51 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-2,2-dimethyl-5-naphthalen-2-ylsulfanyl-3-oxocyclopentyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58752466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).