5-Hydroxyisoavrainvilleol
PubChem CID: 3081007
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| Compound Synonyms | 5-Hydroxyisoavrainvilleol, 111537-53-2, 3-bromo-4-[(3-bromo-4,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol, 3-Bromo-4-((3-bromo-4,5-dihydroxyphenyl)methyl)-5-(hydroxymethyl)-1,2-benzenediol, 1,2-Benzenediol, 3-bromo-4-((3-bromo-4,5-dihydroxyphenyl)methyl)-5-(hydroxymethyl)-, 5'-Hydroxyisoavrainvilleol, CHEMBL476883, DTXSID80149688 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 345.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-bromo-4-[(3-bromo-4,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C14H12Br2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SEXYDDXUERLOFL-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -2.699 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.719 |
| Compound Name | 5-Hydroxyisoavrainvilleol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 419.903 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 417.905 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 420.05 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5087857428571425 |
| Inchi | InChI=1S/C14H12Br2O5/c15-9-2-6(3-10(18)13(9)20)1-8-7(5-17)4-11(19)14(21)12(8)16/h2-4,17-21H,1,5H2 |
| Smiles | C1=C(C=C(C(=C1O)O)Br)CC2=C(C(=C(C=C2CO)O)O)Br |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Avrainvillea Nigricans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all