2,6-dihydroxy-4-[(2R,3R)-3-hydroxybutan-2-yl]-3-methylbenzoic acid
PubChem CID: 51692942
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 98.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2,6-dihydroxy-4-[(2R,3R)-3-hydroxybutan-2-yl]-3-methylbenzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C12H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UHEOCPAMGZSLMB-CAHLUQPWSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -2.683 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.844 |
| Compound Name | 2,6-dihydroxy-4-[(2R,3R)-3-hydroxybutan-2-yl]-3-methylbenzoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 240.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 240.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9929574705882356 |
| Inchi | InChI=1S/C12H16O5/c1-5(7(3)13)8-4-9(14)10(12(16)17)11(15)6(8)2/h4-5,7,13-15H,1-3H3,(H,16,17)/t5-,7+/m0/s1 |
| Smiles | CC1=C(C(=C(C=C1[C@@H](C)[C@@H](C)O)O)C(=O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pimelea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients