(3R)-3-(2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl)-3,4-dihydro-7-hydroxy-5-methoxy-2H-1-benzopyran-8-carboxaldehyde
PubChem CID: 163086486
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| Compound Synonyms | (3R)-3-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-3,4-dihydro-7-hydroxy-5-methoxy-2H-1-benzopyran-8-carboxaldehyde, 156250-71-4, (3R)-3-(2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl)-3,4-dihydro-7-hydroxy-5-methoxy-2H-1-benzopyran-8-carboxaldehyde, (3R)-3-(2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl)-7-hydroxy-5-methoxy-3,4-dihydro-2H-chromene-8-carbaldehyde, (3R)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-5-methoxy-3,4-dihydro-2H-chromene-8-carbaldehyde, DTXSID301105212 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 559.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-5-methoxy-3,4-dihydro-2H-chromene-8-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C22H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ANRYVYXUTFJPOR-ZDUSSCGKSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.356 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.071 |
| Compound Name | (3R)-3-(2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl)-3,4-dihydro-7-hydroxy-5-methoxy-2H-1-benzopyran-8-carboxaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 384.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0581964571428575 |
| Inchi | InChI=1S/C22H24O6/c1-12(2)4-5-15-18(24)7-6-14(21(15)26)13-8-16-20(27-3)9-19(25)17(10-23)22(16)28-11-13/h4,6-7,9-10,13,24-26H,5,8,11H2,1-3H3/t13-/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C=C(C(=C3OC2)C=O)O)OC)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 - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients