(2E,4E)-3-methyl-5-[(1R,3S,6R)-1,3,6-trihydroxy-2,2,6-trimethylcyclohexyl]penta-2,4-dienoic acid
PubChem CID: 15693862
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| Topological Polar Surface Area | 98.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 451.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2E,4E)-3-methyl-5-[(1R,3S,6R)-1,3,6-trihydroxy-2,2,6-trimethylcyclohexyl]penta-2,4-dienoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C15H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | REBVVIXEBBWIHO-DNWRCJROSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.826 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.258 |
| Compound Name | (2E,4E)-3-methyl-5-[(1R,3S,6R)-1,3,6-trihydroxy-2,2,6-trimethylcyclohexyl]penta-2,4-dienoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 284.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 284.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.9170328 |
| Inchi | InChI=1S/C15H24O5/c1-10(9-12(17)18)5-8-15(20)13(2,3)11(16)6-7-14(15,4)19/h5,8-9,11,16,19-20H,6-7H2,1-4H3,(H,17,18)/b8-5+,10-9+/t11-,14+,15+/m0/s1 |
| Smiles | C/C(=C\C(=O)O)/C=C/[C@@]1([C@](CC[C@@H](C1(C)C)O)(C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients