(2S)-2-[(2R,4aS,8aS)-4a,8-dimethyl-6-oxo-1,2,3,4,5,8a-hexahydronaphthalen-2-yl]propanoic acid
PubChem CID: 163035013
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| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S)-2-[(2R,4aS,8aS)-4a,8-dimethyl-6-oxo-1,2,3,4,5,8a-hexahydronaphthalen-2-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RKRIJUSILNHJKD-MDHDOXDCSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.136 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.773 |
| Compound Name | (2S)-2-[(2R,4aS,8aS)-4a,8-dimethyl-6-oxo-1,2,3,4,5,8a-hexahydronaphthalen-2-yl]propanoic 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 | -2.9106956 |
| Inchi | InChI=1S/C15H22O3/c1-9-6-12(16)8-15(3)5-4-11(7-13(9)15)10(2)14(17)18/h6,10-11,13H,4-5,7-8H2,1-3H3,(H,17,18)/t10-,11+,13+,15-/m0/s1 |
| Smiles | CC1=CC(=O)C[C@]2([C@@H]1C[C@@H](CC2)[C@H](C)C(=O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Likiangense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ficus Mucuso (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heracleum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients