1-[5-Acetyl-2-hydroxy-3-(1-hydroxy-3-methylbut-2-enyl)phenyl]-3-methylbutan-1-one
PubChem CID: 5318323
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| Compound Synonyms | 54963-61-0, DB-361782, (-)-1-[5-Acetyl-2-hydroxy-3-(1-hydroxy-3-methyl-2-butenyl)phenyl]-3-methyl-1-butanone, 1-[5-acetyl-2-hydroxy-3-(1-hydroxy-3-methyl-2-butenyl)phenyl]-3-methyl-1-butanone, (-)-1-[5-ACETYL-2-HYDROXY-3-(1-HYDROXY-3-METHYL -2-BUTENYL)PHENYL]-3-METHYL-1-BUTANONE |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 434.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[5-acetyl-2-hydroxy-3-(1-hydroxy-3-methylbut-2-enyl)phenyl]-3-methylbutan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C18H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BQPCSMCCVBBMJR-UHFFFAOYSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -7.071 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.163 |
| Compound Name | 1-[5-Acetyl-2-hydroxy-3-(1-hydroxy-3-methylbut-2-enyl)phenyl]-3-methylbutan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 304.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7821113818181815 |
| Inchi | InChI=1S/C18H24O4/c1-10(2)6-16(20)14-8-13(12(5)19)9-15(18(14)22)17(21)7-11(3)4/h6,8-9,11,16,20,22H,7H2,1-5H3 |
| Smiles | CC(C)CC(=O)C1=CC(=CC(=C1O)C(C=C(C)C)O)C(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limonia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gerbera Piloselloides (Plant) Rel Props:Source_db:cmaup_ingredients