(3R)-7,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID: 130779739
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| Compound Synonyms | CHEMBL5426722 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-7,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C10H10O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNADFONXCWKMRA-RXMQYKEDSA-N |
| Fcsp3 | 0.3 |
| Logs | -4.063 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.673 |
| Compound Name | (3R)-7,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 194.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 194.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.671496057142857 |
| Inchi | InChI=1S/C10H10O4/c1-5-4-6-2-3-7(11)9(12)8(6)10(13)14-5/h2-3,5,11-12H,4H2,1H3/t5-/m1/s1 |
| Smiles | C[C@@H]1CC2=C(C(=C(C=C2)O)O)C(=O)O1 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phonus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Prunus Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients