Stereo-chemical-props.txt =link= -

"molecule": "2,3-dihydroxybutanedioic acid", "stereocenters": [ "atom": "C2", "config": "R", "atom": "C3", "config": "R" ], "optical_rotation": "value": "+12.4", "units": "deg", "solvent": "water", "dihedral_angles": "C1-C2-C3-C4": -178.2, "rotational_barriers": "C2-C3_bond": 4.7, "racemization_half_life": "37C_pH7": ">1 year", "receptor_binding": "target": "tartrate_transporter", "Ki_RR": 0.8, "Ki_meso": 120, "cd_spectrum": "peak1": "nm": 220, "theta": -8900

If stereo-chemical-props.txt is generated in silico, it would include: stereo-chemical-props.txt

For pyranoses, the axial vs. equatorial preference of electronegative substituents at the anomeric carbon. Glucose: α-anomer (axial OH) is stabilized by 1.5 kcal/mol relative to β in nonpolar solvents Using the Cahn-Ingold-Prelog (CIP) priority rules

The most fundamental property in stereo-chemical-props.txt is the absolute configuration at each stereocenter. Using the Cahn-Ingold-Prelog (CIP) priority rules, each chiral center is labeled as either (rectus, clockwise) or S (sinister, counterclockwise). clockwise) or S (sinister

The data within stereo-chemical-props.txt fuels several high-tech sectors: Drug Design (Pharmacology)

On chiral stationary phases (CSPs). Chiralpak AD-H: t\(_R\)(R) = 8.2 min, t\(_R\)(S) = 10.7 min → α = 1.30

The consequences of stereochemistry are not minor; they are fundamental. Here’s how stereochemical properties alter a molecule's behavior: