(3R)-7-(2,4-dihydroxyphenyl)-3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
PubChem CID: 162875733
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 645.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-7-(2,4-dihydroxyphenyl)-3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C21H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JHGBGRLHQJNGPN-GOSISDBHSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.062 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.551 |
| Compound Name | (3R)-7-(2,4-dihydroxyphenyl)-3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 384.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5598379428571443 |
| Inchi | InChI=1S/C21H20O7/c1-21(2)18(24)8-14-17(28-21)9-16-13(19(14)26-3)7-12(20(25)27-16)11-5-4-10(22)6-15(11)23/h4-7,9,18,22-24H,8H2,1-3H3/t18-/m1/s1 |
| Smiles | CC1([C@@H](CC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)O)C |
| Nring | 4.0 |
| 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