3-(2,4-dihydroxyphenyl)-5-methoxy-8,9,9-trimethyl-8H-furo[2,3-h]chromen-2-one
PubChem CID: 127043398
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| Compound Synonyms | CHEMBL3809177 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 628.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2,4-dihydroxyphenyl)-5-methoxy-8,9,9-trimethyl-8H-furo[2,3-h]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C21H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HQCCHZPTYSDJDO-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.592 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.363 |
| Compound Name | 3-(2,4-dihydroxyphenyl)-5-methoxy-8,9,9-trimethyl-8H-furo[2,3-h]chromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.29530551851852 |
| Inchi | InChI=1S/C21H20O6/c1-10-21(2,3)18-17(26-10)9-16(25-4)14-8-13(20(24)27-19(14)18)12-6-5-11(22)7-15(12)23/h5-10,22-23H,1-4H3 |
| Smiles | CC1C(C2=C3C(=C(C=C2O1)OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)(C)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