(1R,2R,3R,6S,7S,9R)-2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid

C15H13ClO4S — CID 26412116

IUPAC(1R,2R,3R,6S,7S,9R)-2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
SMILESO=C1O[C@@H]2[C@H]3C[C@@H]([C@H]2Sc2ccc(Cl)cc2)[C@H](C(=O)O)[C@@H]13
InChIInChI=1S/C15H13ClO4S/c16-6-1-3-7(4-2-6)21-13-9-5-8-11(10(9)14(17)18)15(19)20-12(8)13/h1-4,8-13H,5H2,(H,17,18)/t8-,9+,10-,11-,12+,13+/m0/s1
InChIKeyYEQLLKPKQRZMFA-LIBFEPKXSA-N
MW324.79 g/mol
LogP2.69
Rot. Bonds3

About (1R,2R,3R,6S,7S,9R)-2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid

(1R,2R,3R,6S,7S,9R)-2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid (PubChem CID 26412116) has the molecular formula C15H13ClO4S and a molecular weight of 324.79 g/mol. Its IUPAC name is (1R,2R,3R,6S,7S,9R)-2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,6S,7S,9R)-2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
PubChem CID26412116
Molecular FormulaC15H13ClO4S
Molecular Weight324.79 g/mol
Exact Mass324.02
IUPAC Name(1R,2R,3R,6S,7S,9R)-2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
SMILESO=C1O[C@@H]2[C@H]3C[C@@H]([C@H]2Sc2ccc(Cl)cc2)[C@H](C(=O)O)[C@@H]13
InChIInChI=1S/C15H13ClO4S/c16-6-1-3-7(4-2-6)21-13-9-5-8-11(10(9)14(17)18)15(19)20-12(8)13/h1-4,8-13H,5H2,(H,17,18)/t8-,9+,10-,11-,12+,13+/m0/s1
InChIKeyYEQLLKPKQRZMFA-LIBFEPKXSA-N
XLogP2.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3R,6S,7S,9R)-2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-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 (1R,2R,3R,6S,7S,9R)-2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The IUPAC name of (1R,2R,3R,6S,7S,9R)-2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid (CID 26412116) is (1R,2R,3R,6S,7S,9R)-2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,6S,7S,9R)-2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The canonical SMILES for (1R,2R,3R,6S,7S,9R)-2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid is O=C1O[C@@H]2[C@H]3C[C@@H]([C@H]2Sc2ccc(Cl)cc2)[C@H](C(=O)O)[C@@H]13.
What is the InChIKey of (1R,2R,3R,6S,7S,9R)-2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The InChIKey is YEQLLKPKQRZMFA-LIBFEPKXSA-N. The full InChI is InChI=1S/C15H13ClO4S/c16-6-1-3-7(4-2-6)21-13-9-5-8-11(10(9)14(17)18)15(19)20-12(8)13/h1-4,8-13H,5H2,(H,17,18)/t8-,9+,10-,11-,12+,13+/m0/s1.
What are the key properties of (1R,2R,3R,6S,7S,9R)-2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
(1R,2R,3R,6S,7S,9R)-2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid has a molecular weight of 324.79 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,6S,7S,9R)-2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid is sourced from PubChem (CID 26412116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).