4-(7-Hydroxy-3,4-dihydro-2H-chromen-2-yl)-3-(3-methylbut-2-enyl)benzene-1,2-diol
PubChem CID: 51136520
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| Compound Synonyms | kazinol U, 1238116-48-7, 4-(7-Hydroxy-3,4-dihydro-2H-chromen-2-yl)-3-(3-methylbut-2-enyl)benzene-1,2-diol, CHEMBL4068141, 4-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-3-(3-methylbut-2-enyl)benzene-1,2-diol, 4-[(2R)-3,4-Dihydro-7-hydroxy-2H-1-benzopyran-2-yl]-3-(3-methyl-2-buten-1-yl)-1,2-benzenediol, (+)-Kazinol U, B0005-458334 |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 445.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)-3-(3-methylbut-2-enyl)benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C20H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MVHAAGZZSATGDD-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -4.005 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.575 |
| Compound Name | 4-(7-Hydroxy-3,4-dihydro-2H-chromen-2-yl)-3-(3-methylbut-2-enyl)benzene-1,2-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9777303999999996 |
| Inchi | InChI=1S/C20H22O4/c1-12(2)3-7-16-15(8-9-17(22)20(16)23)18-10-5-13-4-6-14(21)11-19(13)24-18/h3-4,6,8-9,11,18,21-23H,5,7,10H2,1-2H3 |
| Smiles | CC(=CCC1=C(C=CC(=C1O)O)C2CCC3=C(O2)C=C(C=C3)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients