(3R,4S)-4,6,8-trihydroxy-3-phenyl-3,4-dihydroisochromen-1-one
PubChem CID: 49871292
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 365.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4S)-4,6,8-trihydroxy-3-phenyl-3,4-dihydroisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C15H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ODFZMLIDHRHATG-UONOGXRCSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -3.543 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.788 |
| Compound Name | (3R,4S)-4,6,8-trihydroxy-3-phenyl-3,4-dihydroisochromen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 272.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2100871999999994 |
| Inchi | InChI=1S/C15H12O5/c16-9-6-10-12(11(17)7-9)15(19)20-14(13(10)18)8-4-2-1-3-5-8/h1-7,13-14,16-18H/t13-,14+/m0/s1 |
| Smiles | C1=CC=C(C=C1)[C@@H]2[C@H](C3=C(C(=CC(=C3)O)O)C(=O)O2)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Livingstonei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Onosma Hispida (Plant) Rel Props:Source_db:cmaup_ingredients