(3R)-5-[2-(3,4-dihydroxyphenyl)ethyl]-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4-dihydrochromene-3,7-diol
PubChem CID: 163073033
Connections displayed (default: 10).
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| Topological Polar Surface Area | 90.2 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-5-[2-(3,4-dihydroxyphenyl)ethyl]-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4-dihydrochromene-3,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C24H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OWBYJSNJVWQEQX-HSZRJFAPSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -2.645 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.518 |
| Compound Name | (3R)-5-[2-(3,4-dihydroxyphenyl)ethyl]-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4-dihydrochromene-3,7-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 398.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.436900696551725 |
| Inchi | InChI=1S/C24H30O5/c1-14(2)5-8-17-16(9-6-15-7-10-19(25)21(27)11-15)18-12-23(28)24(3,4)29-22(18)13-20(17)26/h5,7,10-11,13,23,25-28H,6,8-9,12H2,1-4H3/t23-/m1/s1 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC([C@@H](C2)O)(C)C)CCC3=CC(=C(C=C3)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients