(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2,3-dihydrochromen-4-one
PubChem CID: 163189401
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UZIHIZDYDJGCPV-GTMDEXKKSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.943 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.122 |
| Compound Name | (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7776572615384625 |
| Inchi | InChI=1S/C20H20O6/c1-11(10-21)2-4-13-15(22)7-5-14-17(24)9-19(26-20(13)14)12-3-6-16(23)18(25)8-12/h2-3,5-8,19,21-23,25H,4,9-10H2,1H3/b11-2-/t19-/m0/s1 |
| Smiles | C/C(=C/CC1=C(C=CC2=C1O[C@@H](CC2=O)C3=CC(=C(C=C3)O)O)O)/CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Angustifolium (Plant) Rel Props:Source_db:cmaup_ingredients