(3S)-3,6,8-trihydroxy-3-methyl-4H-isochromen-1-one
PubChem CID: 121491857
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 279.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3,6,8-trihydroxy-3-methyl-4H-isochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C10H10O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FBRQIYYFGILMJA-JTQLQIEISA-N |
| Fcsp3 | 0.3 |
| Logs | -1.5 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.374 |
| Compound Name | (3S)-3,6,8-trihydroxy-3-methyl-4H-isochromen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 210.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 210.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2644469999999997 |
| Inchi | InChI=1S/C10H10O5/c1-10(14)4-5-2-6(11)3-7(12)8(5)9(13)15-10/h2-3,11-12,14H,4H2,1H3/t10-/m0/s1 |
| Smiles | C[C@]1(CC2=C(C(=CC(=C2)O)O)C(=O)O1)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vaccaria Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients