3-Methyl-6-hydroxy-8-methoxy-3,4-dihydroisocoumarin
PubChem CID: 16757192
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| Compound Synonyms | 3-Methyl-6-hydroxy-8-methoxy-3,4-dihydroisocoumarin, 944711-09-5, 6-hydroxy-8-methoxy-3-methyl-3,4-dihydroisochromen-1-one, Compound NP-002550, MEGxm0_000188, ACon1_001199, AKOS040734054, NCGC00169582-01, NCGC00169582-02, NS00097104, 6-Hydroxy-8-methoxy-3-methylisochroman-1-one, BRD-A35656996-001-01-9, Pyrenocin A - NCGC00169582-02_C11H12O4_1H-2-Benzopyran-1-one, 3,4-dihydro-6-hydroxy-8-methoxy-3-methyl- |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 253.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-8-methoxy-3-methyl-3,4-dihydroisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C11H12O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WGUHOBJSLARYHD-UHFFFAOYSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -1.841 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.332 |
| Compound Name | 3-Methyl-6-hydroxy-8-methoxy-3,4-dihydroisocoumarin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 208.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 208.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5327205999999998 |
| Inchi | InChI=1S/C11H12O4/c1-6-3-7-4-8(12)5-9(14-2)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3 |
| Smiles | CC1CC2=C(C(=CC(=C2)O)OC)C(=O)O1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients