(E)-1-[(3R)-3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-3-phenylprop-2-en-1-one
PubChem CID: 163059268
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 478.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E)-1-[(3R)-3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-3-phenylprop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FFLAXCINXWMPOT-XSFOEPMVSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.992 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.929 |
| Compound Name | (E)-1-[(3R)-3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-3-phenylprop-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.4738312 |
| Inchi | InChI=1S/C20H20O4/c1-20(2)18(22)12-15-17(24-20)11-9-14(19(15)23)16(21)10-8-13-6-4-3-5-7-13/h3-11,18,22-23H,12H2,1-2H3/b10-8+/t18-/m1/s1 |
| Smiles | CC1([C@@H](CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=CC=C3)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubus Chroosepalus (Plant) Rel Props:Source_db:cmaup_ingredients