(1S,2R)-6,6-dimethyl-1-(4-methylphenyl)-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione

C20H18O5S — CID 102478075

IUPAC(1S,2R)-6,6-dimethyl-1-(4-methylphenyl)-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
SMILESCc1ccc([C@@H]2[C@@H](C(=O)c3cccs3)C23C(=O)OC(C)(C)OC3=O)cc1
InChIInChI=1S/C20H18O5S/c1-11-6-8-12(9-7-11)14-15(16(21)13-5-4-10-26-13)20(14)17(22)24-19(2,3)25-18(20)23/h4-10,14-15H,1-3H3/t14-,15+/m1/s1
InChIKeyNXAFSBXWYXAADT-CABCVRRESA-N
MW370.43 g/mol
LogP3.48
Rot. Bonds3

About (1S,2R)-6,6-dimethyl-1-(4-methylphenyl)-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione

(1S,2R)-6,6-dimethyl-1-(4-methylphenyl)-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione (PubChem CID 102478075) has the molecular formula C20H18O5S and a molecular weight of 370.43 g/mol. Its IUPAC name is (1S,2R)-6,6-dimethyl-1-(4-methylphenyl)-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione.

Molecular Properties

Compound Name(1S,2R)-6,6-dimethyl-1-(4-methylphenyl)-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
PubChem CID102478075
Molecular FormulaC20H18O5S
Molecular Weight370.43 g/mol
Exact Mass370.09
IUPAC Name(1S,2R)-6,6-dimethyl-1-(4-methylphenyl)-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
SMILESCc1ccc([C@@H]2[C@@H](C(=O)c3cccs3)C23C(=O)OC(C)(C)OC3=O)cc1
InChIInChI=1S/C20H18O5S/c1-11-6-8-12(9-7-11)14-15(16(21)13-5-4-10-26-13)20(14)17(22)24-19(2,3)25-18(20)23/h4-10,14-15H,1-3H3/t14-,15+/m1/s1
InChIKeyNXAFSBXWYXAADT-CABCVRRESA-N
XLogP3.48
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,2R)-6,6-dimethyl-1-(4-methylphenyl)-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione 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

(1S,2R)-1-(4-chlorophenyl)-6,6-dimethyl-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 102478077
(4R,5R,6R)-4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 35043792
(3S)-5,5-dimethyl-3-(thiophene-2-carbonyl)oxolan-2-one
CID 155934347
[(1S,3S)-3-(2-hydroxyphenyl)-2,2-dimethylcyclopropyl]-thiophen-2-ylmethanone
CID 154720984
trans-(2R,3S)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
CID 141139272
2-hydroxy-7,7-dimethyl-4-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one
CID 139228806
2,2-dimethyl-6-(2-oxo-2-thiophen-2-ylethyl)-1,3-dioxin-4-one
CID 11265236
(1S,2S,3S)-1-cyano-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbothioamide
CID 15339395
2,6-dimethyl-1-(thiophene-2-carbonyl)pyridin-4-one
CID 142760567
(4R,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7126260
(1R,2R,3aS)-2-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 40978477
(1S,2R,3aR)-2-(4-fluorophenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 6589162

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-6,6-dimethyl-1-(4-methylphenyl)-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione?
The IUPAC name of (1S,2R)-6,6-dimethyl-1-(4-methylphenyl)-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione (CID 102478075) is (1S,2R)-6,6-dimethyl-1-(4-methylphenyl)-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione.
What is the SMILES notation for (1S,2R)-6,6-dimethyl-1-(4-methylphenyl)-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione?
The canonical SMILES for (1S,2R)-6,6-dimethyl-1-(4-methylphenyl)-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione is Cc1ccc([C@@H]2[C@@H](C(=O)c3cccs3)C23C(=O)OC(C)(C)OC3=O)cc1.
What is the InChIKey of (1S,2R)-6,6-dimethyl-1-(4-methylphenyl)-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione?
The InChIKey is NXAFSBXWYXAADT-CABCVRRESA-N. The full InChI is InChI=1S/C20H18O5S/c1-11-6-8-12(9-7-11)14-15(16(21)13-5-4-10-26-13)20(14)17(22)24-19(2,3)25-18(20)23/h4-10,14-15H,1-3H3/t14-,15+/m1/s1.
What are the key properties of (1S,2R)-6,6-dimethyl-1-(4-methylphenyl)-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione?
(1S,2R)-6,6-dimethyl-1-(4-methylphenyl)-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione has a molecular weight of 370.43 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-6,6-dimethyl-1-(4-methylphenyl)-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione is sourced from PubChem (CID 102478075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).