methyl (4R,4aS,9aR)-4,8-dihydroxy-6-methyl-9-oxo-4,9a-dihydro-1H-xanthene-4a-carboxylate
PubChem CID: 10709606
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 515.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (4R,4aS,9aR)-4,8-dihydroxy-6-methyl-9-oxo-4,9a-dihydro-1H-xanthene-4a-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C16H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SQQVLPAZXRNECF-DUZHOBMZSA-N |
| Fcsp3 | 0.375 |
| Logs | -3.937 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.939 |
| Compound Name | methyl (4R,4aS,9aR)-4,8-dihydroxy-6-methyl-9-oxo-4,9a-dihydro-1H-xanthene-4a-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 304.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.270665781818182 |
| Inchi | InChI=1S/C16H16O6/c1-8-6-10(17)13-11(7-8)22-16(15(20)21-2)9(14(13)19)4-3-5-12(16)18/h3,5-7,9,12,17-18H,4H2,1-2H3/t9-,12+,16-/m0/s1 |
| Smiles | CC1=CC(=C2C(=C1)O[C@]3([C@H](C2=O)CC=C[C@H]3O)C(=O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peganum Nigellastrum (Plant) Rel Props:Source_db:cmaup_ingredients