3-[(3R)-7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-6-methoxybenzene-1,2-diol
PubChem CID: 137656297
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4092927 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 489.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(3R)-7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-6-methoxybenzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C21H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LOXIVFICWQMGAH-AWEZNQCLSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.591 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.128 |
| Compound Name | 3-[(3R)-7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-6-methoxybenzene-1,2-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9686300615384615 |
| Inchi | InChI=1S/C21H24O5/c1-12(2)4-6-16-17(22)8-5-13-10-14(11-26-21(13)16)15-7-9-18(25-3)20(24)19(15)23/h4-5,7-9,14,22-24H,6,10-11H2,1-3H3/t14-/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC2=C1OC[C@H](C2)C3=C(C(=C(C=C3)OC)O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients