(1R)-6,8-dihydroxy-1-methyl-1,4-dihydroisochromen-3-one
PubChem CID: 162917649
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| 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 | (1R)-6,8-dihydroxy-1-methyl-1,4-dihydroisochromen-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C10H10O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AIJQFRIMFUSUEZ-RXMQYKEDSA-N |
| Fcsp3 | 0.3 |
| Logs | -1.217 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.183 |
| Compound Name | (1R)-6,8-dihydroxy-1-methyl-1,4-dihydroisochromen-3-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 | -1.972196057142857 |
| Inchi | InChI=1S/C10H10O4/c1-5-10-6(3-9(13)14-5)2-7(11)4-8(10)12/h2,4-5,11-12H,3H2,1H3/t5-/m1/s1 |
| Smiles | C[C@@H]1C2=C(CC(=O)O1)C=C(C=C2O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Selaginella Doederleinii (Plant) Rel Props:Source_db:cmaup_ingredients