4-hydroxy-3-[(E)-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzoic acid
PubChem CID: 10546329
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 552.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 4-hydroxy-3-[(E)-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C22H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XTHUWDOULQJWNT-MNGAKZHMSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -4.128 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.983 |
| Compound Name | 4-hydroxy-3-[(E)-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 358.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.163783230769232 |
| Inchi | InChI=1S/C22H30O4/c1-14(5-7-17-13-18(21(25)26)8-10-20(17)24)11-12-22(4)15(2)6-9-19(23)16(22)3/h5,8,10,13,15-16,24H,6-7,9,11-12H2,1-4H3,(H,25,26)/b14-5+/t15-,16+,22+/m1/s1 |
| Smiles | C[C@@H]1CCC(=O)[C@@H]([C@@]1(C)CC/C(=C/CC2=C(C=CC(=C2)C(=O)O)O)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Kuhistanica (Plant) Rel Props:Source_db:cmaup_ingredients