(3R)-7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 163016643
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Molecular Formula | C25H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LOEGFVXNCOSCCY-NRFANRHFSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.993 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.286 |
| Compound Name | (3R)-7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| 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 | -6.161975896551724 |
| Inchi | InChI=1S/C25H28O4/c1-15(2)5-7-18-11-17(9-10-22(18)26)21-14-29-24-13-23(27)19(8-6-16(3)4)12-20(24)25(21)28/h5-6,9-13,21,26-27H,7-8,14H2,1-4H3/t21-/m0/s1 |
| Smiles | CC(=CCC1=CC2=C(C=C1O)OC[C@H](C2=O)C3=CC(=C(C=C3)O)CC=C(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aleurites Cordata (Plant) Rel Props:Source_db:cmaup_ingredients