methyl (1S,2R,4S,5R,6R)-5,6,10-trihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
PubChem CID: 5318925
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| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,2R,4S,5R,6R)-5,6,10-trihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | -1.5 |
| Molecular Formula | C11H14O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFOAFYKBBWUZEI-GQVLLDMMSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -2.055 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.353 |
| Compound Name | methyl (1S,2R,4S,5R,6R)-5,6,10-trihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 258.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.3451012000000001 |
| Inchi | InChI=1S/C11H14O7/c1-10-5-9(14)17-3-4(8(13)16-2)11(5,15)6(12)7(10)18-10/h3,5-7,9,12,14-15H,1-2H3/t5-,6-,7+,9?,10-,11+/m1/s1 |
| Smiles | C[C@@]12[C@@H](O1)[C@H]([C@]3([C@@H]2C(OC=C3C(=O)OC)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phlomoides Rotata (Plant) Rel Props:Source_db:cmaup_ingredients