3,4-Dihydro-6,8-dihydroxy-3-(2'acetyl-3,5-dihydroxyphenyl)methyl isocoumarin
PubChem CID: 78384911
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| Compound Synonyms | 3,4-dihydro-6,8-dihydroxy-3-(2'acetyl-3,5-dihydroxyphenyl)methyl isocoumarin |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 522.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(2-acetyl-3,5-dihydroxyphenyl)methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Is Pains | False |
| Molecular Formula | C18H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YAAJRTVBAVFJQG-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 3,4-Dihydro-6,8-dihydroxy-3-(2'acetyl-3,5-dihydroxyphenyl)methyl isocoumarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.09 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 344.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 344.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1479778 |
| Inchi | InChI=1S/C18H16O7/c1-8(19)16-9(2-11(20)6-14(16)22)4-13-5-10-3-12(21)7-15(23)17(10)18(24)25-13/h2-3,6-7,13,20-23H,4-5H2,1H3 |
| Smiles | CC(=O)C1=C(C=C(C=C1O)O)CC2CC3=C(C(=CC(=C3)O)O)C(=O)O2 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients