(4S,4aS,8aR)-4-[(2S)-1-hydroxypropan-2-yl]-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid
PubChem CID: 162946880
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 395.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4S,4aS,8aR)-4-[(2S)-1-hydroxypropan-2-yl]-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XBUHBZLIZBPSET-NRWUCQMLSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.415 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.848 |
| Compound Name | (4S,4aS,8aR)-4-[(2S)-1-hydroxypropan-2-yl]-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5737956 |
| Inchi | InChI=1S/C15H22O3/c1-9-3-4-12-13(15(17)18)6-5-11(10(2)8-16)14(12)7-9/h6-7,10-12,14,16H,3-5,8H2,1-2H3,(H,17,18)/t10-,11-,12+,14-/m1/s1 |
| Smiles | CC1=C[C@H]2[C@@H](CC1)C(=CC[C@@H]2[C@H](C)CO)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rumex Patientia (Plant) Rel Props:Source_db:cmaup_ingredients