(1S,2R,3S)-3-hydroxy-1,3-dimethyl-2-[2-(3-propan-2-ylphenyl)ethyl]cyclohexane-1-carboxylic acid
PubChem CID: 162998739
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,2R,3S)-3-hydroxy-1,3-dimethyl-2-[2-(3-propan-2-ylphenyl)ethyl]cyclohexane-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GDAJTKZIGQRGOD-HOJAQTOUSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.875 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.686 |
| Compound Name | (1S,2R,3S)-3-hydroxy-1,3-dimethyl-2-[2-(3-propan-2-ylphenyl)ethyl]cyclohexane-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.342376878260869 |
| Inchi | InChI=1S/C20H30O3/c1-14(2)16-8-5-7-15(13-16)9-10-17-19(3,18(21)22)11-6-12-20(17,4)23/h5,7-8,13-14,17,23H,6,9-12H2,1-4H3,(H,21,22)/t17-,19+,20+/m1/s1 |
| Smiles | CC(C)C1=CC=CC(=C1)CC[C@@H]2[C@@](CCC[C@]2(C)O)(C)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Racemosus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brucea Antidysenterica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Phagnalon Atlanticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Squamopappus Skutchii (Plant) Rel Props:Source_db:cmaup_ingredients