6,8-Dihydroxy-3-methylisochroman-1-one - CAS 19314-92-2
Catalog: |
BB055935 |
Product Name: |
6,8-Dihydroxy-3-methylisochroman-1-one |
CAS: |
19314-92-2 |
Synonyms: |
3,4-Dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one; (±)-6-Hydroxymellein3,4-Dihydro-6,8-dihydroxy-3-methylisocoumarin |
IUPAC Name: | 6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one |
Description: | 6,8-Dihydroxy-3-methylisochroman-1-one is an intermediate used in the total synthesis of 6,8-dimethoxy-3-methylisocoumarin, a fungal metabolite precursor. |
Molecular Weight: | 194.18 |
Molecular Formula: | C10H10O4 |
Canonical SMILES: | CC1CC2=C(C(=CC(=C2)O)O)C(=O)O1 |
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 |
InChI Key: | DHLPMLVSBRRUGA-UHFFFAOYSA-N |
References: | Kendall, J. K., et al. J. Org. Chem., 54, 4218 (1989); Hill, R. A., et al. J. Chem Soc., Perkin Trans., 9, 2570 (1981). |
Complexity: | 240 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 194.0579088 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 194.0579088 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 66.8Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.1 |
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