(3R)-3-(2-hydroxy-4-methoxyphenyl)-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-7-ol
PubChem CID: 156015930
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| Compound Synonyms | CHEMBL4640618 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 459.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3-(2-hydroxy-4-methoxyphenyl)-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C21H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CHPXLSCEFRAWLH-INIZCTEOSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.589 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.93 |
| Compound Name | (3R)-3-(2-hydroxy-4-methoxyphenyl)-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-7-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1035978 |
| Inchi | InChI=1S/C21H24O4/c1-13(2)4-5-14-8-15-9-16(12-25-21(15)11-19(14)22)18-7-6-17(24-3)10-20(18)23/h4,6-8,10-11,16,22-23H,5,9,12H2,1-3H3/t16-/m0/s1 |
| Smiles | CC(=CCC1=C(C=C2C(=C1)C[C@@H](CO2)C3=C(C=C(C=C3)OC)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients