3,5-Dihydroxy-4,6,6-trimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one
PubChem CID: 127043086
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| Compound Synonyms | CHEMBL3808510 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dihydroxy-4,6,6-trimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C18H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XJPOYIMDQXGWDV-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.53 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.371 |
| Compound Name | 3,5-Dihydroxy-4,6,6-trimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 300.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4922129818181813 |
| Inchi | InChI=1S/C18H20O4/c1-11-15(20)14(17(22)18(2,3)16(11)21)13(19)10-9-12-7-5-4-6-8-12/h4-8,20-21H,9-10H2,1-3H3 |
| Smiles | CC1=C(C(C(=O)C(=C1O)C(=O)CCC2=CC=CC=C2)(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leptospermum Scoparium (Plant) Rel Props:Source_db:cmaup_ingredients