(1S,6S,8aR)-5-hydroxy-1,6-dimethyl-1,2,6,7,8,8a-hexahydroacenaphthylene-3-carboxylic acid
PubChem CID: 162922931
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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 | 354.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,6S,8aR)-5-hydroxy-1,6-dimethyl-1,2,6,7,8,8a-hexahydroacenaphthylene-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MLNIJTRDXCDNQZ-XHNCKOQMSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.116 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.487 |
| Compound Name | (1S,6S,8aR)-5-hydroxy-1,6-dimethyl-1,2,6,7,8,8a-hexahydroacenaphthylene-3-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7023638666666665 |
| Inchi | InChI=1S/C15H18O3/c1-7-3-4-9-8(2)5-10-11(15(17)18)6-12(16)13(7)14(9)10/h6-9,16H,3-5H2,1-2H3,(H,17,18)/t7-,8-,9+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@H](CC3=C2C1=C(C=C3C(=O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Desmodium Canum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stellaria Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients