(3S)-5,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID: 131020789
Connections displayed (default: 10).
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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 | (3S)-5,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C10H10O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OYNVCZYCJBELMQ-YFKPBYRVSA-N |
| Fcsp3 | 0.3 |
| Logs | -2.571 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.486 |
| Compound Name | (3S)-5,8-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/c1-5-4-6-7(11)2-3-8(12)9(6)10(13)14-5/h2-3,5,11-12H,4H2,1H3/t5-/m0/s1 |
| Smiles | C[C@H]1CC2=C(C=CC(=C2C(=O)O1)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cytisus Caramanicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Embelia Barbeyana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Bovei (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Neonotonia Wightii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Verbascum Fruticulosum (Plant) Rel Props:Source_db:cmaup_ingredients