Pyrolatin
PubChem CID: 21577105
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Pyrolatin, 23176-70-7 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 606.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-hydroxy-2-[(2E,6Z)-8-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C23H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JOWYQHXQROUWMG-LYVOBZOBSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -3.4 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.526 |
| Compound Name | Pyrolatin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.5633312064516143 |
| Inchi | InChI=1S/C23H34O8/c1-13(5-4-6-14(2)11-24)7-8-16-10-17(26)15(3)9-18(16)30-23-22(29)21(28)20(27)19(12-25)31-23/h6-7,9-10,19-29H,4-5,8,11-12H2,1-3H3/b13-7+,14-6-/t19-,20-,21+,22-,23-/m1/s1 |
| Smiles | CC1=CC(=C(C=C1O)C/C=C(\C)/CC/C=C(/C)\CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrola Japonica (Plant) Rel Props:Source_db:cmaup_ingredients