trans-2-Hydroxyisoxypropyl-3-hydroxy-7-isopentene-2,3-dihydrobenzofuran-5-carboxylic acid
PubChem CID: 70697841
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | trans-2-hydroxyisoxypropyl-3-hydroxy-7-isopentene-2,3-dihydrobenzofuran-5-carboxylic acid, (2S,3S)-3-hydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid, CHEBI:66044, Q27134551 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 452.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3S)-3-hydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C17H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AYTRSZSGVDVZHC-ZFWWWQNUSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -2.939 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.426 |
| Compound Name | trans-2-Hydroxyisoxypropyl-3-hydroxy-7-isopentene-2,3-dihydrobenzofuran-5-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.127988181818182 |
| Inchi | InChI=1S/C17H22O5/c1-9(2)5-6-10-7-11(16(19)20)8-12-13(18)15(17(3,4)21)22-14(10)12/h5,7-8,13,15,18,21H,6H2,1-4H3,(H,19,20)/t13-,15-/m0/s1 |
| Smiles | CC(=CCC1=C2C(=CC(=C1)C(=O)O)[C@@H]([C@H](O2)C(C)(C)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients