Isocoumarin, 3,4-dihydro-6,8-dihydroxy-3-methyl-
PubChem CID: 439718
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| Compound Synonyms | 19314-92-2, 6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one, Isocoumarin, 3,4-dihydro-6,8-dihydroxy-3-methyl-, 6,8-Dihydroxy-3-methylisochroman-1-one, 3,4-Dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one, MEGxm0_000013, DHLPMLVSBRRUGA-UHFFFAOYSA-N, 1H-2-Benzopyran-1-one, 3,4-dihydro-6,8-dihydroxy-3-methyl-, Q4641539, 6,8-Dihydroxy-3-methyl-3,4-dihydro-1H-isochromen-1-one # |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | DHLPMLVSBRRUGA-UHFFFAOYSA-N |
| Rotatable Bond Count | 0.0 |
| Synonyms | (3R)-6,8-dihydroxy-3-methyl-3,4-dihydro-1H-isochromen-1-one, 3,4-Dihydro-6,8-dihydroxy-3-methylisocoumarin, 6,8-Dihydroxy-3-methyl-3,4-dihydroisocoumarin, 6,8-dihydroxy-3-methyl-isochroman-1-one, 6HM |
| Heavy Atom Count | 14.0 |
| Compound Name | Isocoumarin, 3,4-dihydro-6,8-dihydroxy-3-methyl- |
| Description | (r)-3,4-dihydro-6,8-dihydroxy-3-methyl-1h-2-benzopyran-1-one belongs to hydroxybenzoic acid derivatives class of compounds. Those are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups (r)-3,4-dihydro-6,8-dihydroxy-3-methyl-1h-2-benzopyran-1-one is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). (r)-3,4-dihydro-6,8-dihydroxy-3-methyl-1h-2-benzopyran-1-one can be found in carrot and wild carrot, which makes (r)-3,4-dihydro-6,8-dihydroxy-3-methyl-1h-2-benzopyran-1-one a potential biomarker for the consumption of these food products. |
| Exact Mass | 194.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.058 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 240.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 194.18 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3 |
| Smiles | CC1CC2=C(C(=CC(=C2)O)O)C(=O)O1 |
| Xlogp | 2.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C10H10O4 |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all