(1aS,7aR)-3-hydroxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione
PubChem CID: 162946843
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| Topological Polar Surface Area | 66.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1aS,7aR)-3-hydroxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C11H8O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XYOABSOIKCDDDO-MNOVXSKESA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -3.176 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.267 |
| Compound Name | (1aS,7aR)-3-hydroxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 204.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2776221999999997 |
| Inchi | InChI=1S/C11H8O4/c1-11-9(14)5-3-2-4-6(12)7(5)8(13)10(11)15-11/h2-4,10,12H,1H3/t10-,11+/m1/s1 |
| Smiles | C[C@]12[C@H](O1)C(=O)C3=C(C2=O)C=CC=C3O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Diospyros Maritima (Plant) Rel Props:Source_db:cmaup_ingredients