(2R,3aR,4R,6R,6aS)-2-benzyl-4-hydroxy-6-methyl-1,1-dioxo-2,3,3a,5,6,6a-hexahydrocyclopenta[b]thiophene-4-carboxylic acid

C16H20O5S — CID 46946920

IUPAC(2R,3aR,4R,6R,6aS)-2-benzyl-4-hydroxy-6-methyl-1,1-dioxo-2,3,3a,5,6,6a-hexahydrocyclopenta[b]thiophene-4-carboxylic acid
SMILESC[C@@H]1C[C@](O)(C(=O)O)[C@H]2C[C@H](Cc3ccccc3)S(=O)(=O)[C@@H]12
InChIInChI=1S/C16H20O5S/c1-10-9-16(19,15(17)18)13-8-12(22(20,21)14(10)13)7-11-5-3-2-4-6-11/h2-6,10,12-14,19H,7-9H2,1H3,(H,17,18)/t10-,12+,13+,14+,16-/m1/s1
InChIKeyIETOPGDQWCEUSG-XGJKELJWSA-N
MW324.40 g/mol
LogP1.26
Rot. Bonds3

About (2R,3aR,4R,6R,6aS)-2-benzyl-4-hydroxy-6-methyl-1,1-dioxo-2,3,3a,5,6,6a-hexahydrocyclopenta[b]thiophene-4-carboxylic acid

(2R,3aR,4R,6R,6aS)-2-benzyl-4-hydroxy-6-methyl-1,1-dioxo-2,3,3a,5,6,6a-hexahydrocyclopenta[b]thiophene-4-carboxylic acid (PubChem CID 46946920) has the molecular formula C16H20O5S and a molecular weight of 324.40 g/mol. Its IUPAC name is (2R,3aR,4R,6R,6aS)-2-benzyl-4-hydroxy-6-methyl-1,1-dioxo-2,3,3a,5,6,6a-hexahydrocyclopenta[b]thiophene-4-carboxylic acid.

Molecular Properties

Compound Name(2R,3aR,4R,6R,6aS)-2-benzyl-4-hydroxy-6-methyl-1,1-dioxo-2,3,3a,5,6,6a-hexahydrocyclopenta[b]thiophene-4-carboxylic acid
PubChem CID46946920
Molecular FormulaC16H20O5S
Molecular Weight324.40 g/mol
Exact Mass324.10
IUPAC Name(2R,3aR,4R,6R,6aS)-2-benzyl-4-hydroxy-6-methyl-1,1-dioxo-2,3,3a,5,6,6a-hexahydrocyclopenta[b]thiophene-4-carboxylic acid
SMILESC[C@@H]1C[C@](O)(C(=O)O)[C@H]2C[C@H](Cc3ccccc3)S(=O)(=O)[C@@H]12
InChIInChI=1S/C16H20O5S/c1-10-9-16(19,15(17)18)13-8-12(22(20,21)14(10)13)7-11-5-3-2-4-6-11/h2-6,10,12-14,19H,7-9H2,1H3,(H,17,18)/t10-,12+,13+,14+,16-/m1/s1
InChIKeyIETOPGDQWCEUSG-XGJKELJWSA-N
XLogP1.26
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3aR,4R,6R,6aS)-2-benzyl-4-hydroxy-6-methyl-1,1-dioxo-2,3,3a,5,6,6a-hexahydrocyclopenta[b]thiophene-4-carboxylic acid 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 (2R,3aR,4R,6R,6aS)-2-benzyl-4-hydroxy-6-methyl-1,1-dioxo-2,3,3a,5,6,6a-hexahydrocyclopenta[b]thiophene-4-carboxylic acid?
The IUPAC name of (2R,3aR,4R,6R,6aS)-2-benzyl-4-hydroxy-6-methyl-1,1-dioxo-2,3,3a,5,6,6a-hexahydrocyclopenta[b]thiophene-4-carboxylic acid (CID 46946920) is (2R,3aR,4R,6R,6aS)-2-benzyl-4-hydroxy-6-methyl-1,1-dioxo-2,3,3a,5,6,6a-hexahydrocyclopenta[b]thiophene-4-carboxylic acid.
What is the SMILES notation for (2R,3aR,4R,6R,6aS)-2-benzyl-4-hydroxy-6-methyl-1,1-dioxo-2,3,3a,5,6,6a-hexahydrocyclopenta[b]thiophene-4-carboxylic acid?
The canonical SMILES for (2R,3aR,4R,6R,6aS)-2-benzyl-4-hydroxy-6-methyl-1,1-dioxo-2,3,3a,5,6,6a-hexahydrocyclopenta[b]thiophene-4-carboxylic acid is C[C@@H]1C[C@](O)(C(=O)O)[C@H]2C[C@H](Cc3ccccc3)S(=O)(=O)[C@@H]12.
What is the InChIKey of (2R,3aR,4R,6R,6aS)-2-benzyl-4-hydroxy-6-methyl-1,1-dioxo-2,3,3a,5,6,6a-hexahydrocyclopenta[b]thiophene-4-carboxylic acid?
The InChIKey is IETOPGDQWCEUSG-XGJKELJWSA-N. The full InChI is InChI=1S/C16H20O5S/c1-10-9-16(19,15(17)18)13-8-12(22(20,21)14(10)13)7-11-5-3-2-4-6-11/h2-6,10,12-14,19H,7-9H2,1H3,(H,17,18)/t10-,12+,13+,14+,16-/m1/s1.
What are the key properties of (2R,3aR,4R,6R,6aS)-2-benzyl-4-hydroxy-6-methyl-1,1-dioxo-2,3,3a,5,6,6a-hexahydrocyclopenta[b]thiophene-4-carboxylic acid?
(2R,3aR,4R,6R,6aS)-2-benzyl-4-hydroxy-6-methyl-1,1-dioxo-2,3,3a,5,6,6a-hexahydrocyclopenta[b]thiophene-4-carboxylic acid has a molecular weight of 324.40 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,4R,6R,6aS)-2-benzyl-4-hydroxy-6-methyl-1,1-dioxo-2,3,3a,5,6,6a-hexahydrocyclopenta[b]thiophene-4-carboxylic acid is sourced from PubChem (CID 46946920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).