2,3-Epoxy-1,2,3,4-tetrahydronaphthalene-c-1,c-4,8-triol
PubChem CID: 130985823
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| Compound Synonyms | 2,3-epoxy-1,2,3,4-tetrahydronaphthalene-c-1,c-4,8-triol, (1aS,2S,7R,7aR)-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,3,7-triol, (1aS,2S,7R,7aR)-1a,2,7,7a-tetrahydronaphtho(2,3-b)oxirene-2,3,7-triol, CHEBI:211343 |
|---|---|
| Topological Polar Surface Area | 73.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 244.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1aS,2S,7R,7aR)-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,3,7-triol |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C10H10O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GUCDQYRLEPKXBP-RGOKHQFPSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.276 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.479 |
| Compound Name | 2,3-Epoxy-1,2,3,4-tetrahydronaphthalene-c-1,c-4,8-triol |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9830960571428569 |
| Inchi | InChI=1S/C10H10O4/c11-5-3-1-2-4-6(5)8(13)10-9(14-10)7(4)12/h1-3,7-13H/t7-,8+,9-,10+/m1/s1 |
| Smiles | C1=CC2=C([C@@H]([C@H]3[C@@H]([C@@H]2O)O3)O)C(=C1)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Senna Didymobotrya (Plant) Rel Props:Source_db:cmaup_ingredients