1-[(1aS,2S,7R,7aR)-2,3,7-trihydroxy-7a-methyl-2,7-dihydronaphtho[2,3-b]oxiren-1a-yl]ethanone
PubChem CID: 101437332
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 90.3 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 397.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1-[(1aS,2S,7R,7aR)-2,3,7-trihydroxy-7a-methyl-2,7-dihydronaphtho[2,3-b]oxiren-1a-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C13H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OPBSIBQMSFWCON-XQHKEYJVSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.43 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.198 |
| Compound Name | 1-[(1aS,2S,7R,7aR)-2,3,7-trihydroxy-7a-methyl-2,7-dihydronaphtho[2,3-b]oxiren-1a-yl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 250.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3706166666666662 |
| Inchi | InChI=1S/C13H14O5/c1-6(14)13-11(17)9-7(4-3-5-8(9)15)10(16)12(13,2)18-13/h3-5,10-11,15-17H,1-2H3/t10-,11+,12-,13+/m1/s1 |
| Smiles | CC(=O)[C@]12[C@H](C3=C(C=CC=C3O)[C@H]([C@]1(O2)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rumex Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients