6-[(3R)-7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol
PubChem CID: 137638096
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| Compound Synonyms | CHEMBL4071597 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 635.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 6-[(3R)-7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C25H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PPYSNAHBRHGTLI-KRWDZBQOSA-N |
| Fcsp3 | 0.36 |
| Logs | -3.01 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.67 |
| Compound Name | 6-[(3R)-7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.048275896551725 |
| Inchi | InChI=1S/C25H28O4/c1-15(2)5-7-19-21(26)9-6-16-13-17(14-28-24(16)19)18-8-10-22-20(23(18)27)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3/t17-/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC2=C1OC[C@H](C2)C3=C(C4=C(C=C3)OC(C=C4)(C)C)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients