6,8-Dihydroxy-9-isobutyl-2,2,4,4-tetramethyl-5-(3-methylbutanoyl)-4,9-dihydro-1H-xanthene-1,3(2H)-dione
PubChem CID: 56588580
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| Compound Synonyms | 1807646-92-9, 6,8-Dihydroxy-9-isobutyl-2,2,4,4-tetramethyl-5-(3-methylbutanoyl)-4,9-dihydro-1H-xanthene-1,3(2H)-dione, MLS003842920, CHEMBL4291125, SCHEMBL26502323, SMR002515635 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,8-dihydroxy-2,2,4,4-tetramethyl-5-(3-methylbutanoyl)-9-(2-methylpropyl)-9H-xanthene-1,3-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C26H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKIQBSRHXBDWPA-UHFFFAOYSA-N |
| Fcsp3 | 0.5769230769230769 |
| Logs | -2.881 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.075 |
| Compound Name | 6,8-Dihydroxy-9-isobutyl-2,2,4,4-tetramethyl-5-(3-methylbutanoyl)-4,9-dihydro-1H-xanthene-1,3(2H)-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 442.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.021372400000001 |
| Inchi | InChI=1S/C26H34O6/c1-12(2)9-14-18-16(28)11-17(29)20(15(27)10-13(3)4)21(18)32-23-19(14)22(30)25(5,6)24(31)26(23,7)8/h11-14,28-29H,9-10H2,1-8H3 |
| Smiles | CC(C)CC1C2=C(C(=C(C=C2O)O)C(=O)CC(C)C)OC3=C1C(=O)C(C(=O)C3(C)C)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhodomyrtus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients