4-Hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenyl 2,4-dihydroxy-6-methylbenzoate
PubChem CID: 102227582
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| Compound Synonyms | 4-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenyl 2,4-dihydroxy-6-methylbenzoate, CHEBI:221198, [4-hydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 501.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4-hydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Is Pains | False |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGGLERSJYRMVRI-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 4-Hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenyl 2,4-dihydroxy-6-methylbenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.207956461538462 |
| Inchi | InChI=1S/C20H22O6/c1-11(2)5-6-14-17(8-7-15(22)19(14)25-4)26-20(24)18-12(3)9-13(21)10-16(18)23/h5,7-10,21-23H,6H2,1-4H3 |
| Smiles | CC1=CC(=CC(=C1C(=O)OC2=C(C(=C(C=C2)O)OC)CC=C(C)C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Maideni (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pachysandra Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Trema Dielsiana (Plant) Rel Props:Source_db:cmaup_ingredients