methyl (1S,2R,4S,5S,6S,10R)-5,10-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
PubChem CID: 5318924
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| Compound Synonyms | AKOS040752398 |
|---|---|
| Topological Polar Surface Area | 88.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 405.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1S,2R,4S,5S,6S,10R)-5,10-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Molecular Formula | C11H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBSFXQQYSTYAIT-YZDIHIQWSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -1.132 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.331 |
| Compound Name | methyl (1S,2R,4S,5S,6S,10R)-5,10-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 242.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 242.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5798073999999999 |
| Inchi | InChI=1S/C11H14O6/c1-11-6-5(7(12)8(11)17-11)4(9(13)15-2)3-16-10(6)14/h3,5-8,10,12,14H,1-2H3/t5-,6-,7+,8+,10-,11-/m1/s1 |
| Smiles | C[C@@]12[C@@H]3[C@H]([C@@H]([C@@H]1O2)O)C(=CO[C@H]3O)C(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lamium Amplexicaule (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phlomoides Rotata (Plant) Rel Props:Source_db:cmaup_ingredients