3-(2,4-dihydroxyphenyl)-8-(hydroxymethyl)-5-methoxy-9,9-dimethyl-8H-furo[2,3-h]chromen-2-one
PubChem CID: 127043399
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| Compound Synonyms | CHEMBL3809508 |
|---|---|
| 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 | 0.0 |
| Iupac Name | 3-(2,4-dihydroxyphenyl)-8-(hydroxymethyl)-5-methoxy-9,9-dimethyl-8H-furo[2,3-h]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C21H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BKRFECZQZLQIAY-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.173 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.824 |
| Compound Name | 3-(2,4-dihydroxyphenyl)-8-(hydroxymethyl)-5-methoxy-9,9-dimethyl-8H-furo[2,3-h]chromen-2-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 | -3.651337942857144 |
| Inchi | InChI=1S/C21H20O7/c1-21(2)17(9-22)27-16-8-15(26-3)13-7-12(20(25)28-19(13)18(16)21)11-5-4-10(23)6-14(11)24/h4-8,17,22-24H,9H2,1-3H3 |
| Smiles | CC1(C(OC2=CC(=C3C=C(C(=O)OC3=C21)C4=C(C=C(C=C4)O)O)OC)CO)C |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients