(2S)-2-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-4-hydroxyphenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 163042800
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.5 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-2-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-4-hydroxyphenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C25H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NTHBAQJPQOMDRE-FCHUYYIVSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.373 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.775 |
| Compound Name | (2S)-2-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-4-hydroxyphenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 424.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.509008212903226 |
| Inchi | InChI=1S/C25H28O6/c1-13(2)5-7-16-18(27)11-19(28)23-20(29)12-21(30-24(16)23)14-6-8-17(26)15(9-14)10-22-25(3,4)31-22/h5-6,8-9,11,21-22,26-28H,7,10,12H2,1-4H3/t21-,22+/m0/s1 |
| Smiles | CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC(=C(C=C3)O)C[C@@H]4C(O4)(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubus Chroosepalus (Plant) Rel Props:Source_db:cmaup_ingredients