3-Henicosyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID: 5318481
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-henicosyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 11.2 |
| Molecular Formula | C28H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DSAUDXYPTFRGAG-UHFFFAOYSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -3.978 |
| Rotatable Bond Count | 21.0 |
| Logd | 4.591 |
| Compound Name | 3-Henicosyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 448.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.260416000000003 |
| Inchi | InChI=1S/C28H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(30)25(29)23-26(32-2)28(24)31/h23,30H,3-22H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients