(2R,4aS,8aR)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethyl-2,3,4a,8a-tetrahydrochromen-4-one
PubChem CID: 162959821
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,4aS,8aR)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethyl-2,3,4a,8a-tetrahydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C17H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LSKGGQUKANSNCD-CPUCHLNUSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -0.891 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.234 |
| Compound Name | (2R,4aS,8aR)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethyl-2,3,4a,8a-tetrahydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 318.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.04145847826087 |
| Inchi | InChI=1S/C17H18O6/c1-7-15(21)8(2)17-14(16(7)22)12(20)6-13(23-17)9-3-4-10(18)11(19)5-9/h3-5,13-14,17-19,21-22H,6H2,1-2H3/t13-,14-,17+/m1/s1 |
| Smiles | CC1=C(C(=C([C@@H]2[C@H]1O[C@H](CC2=O)C3=CC(=C(C=C3)O)O)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyrtomium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients