methyl (6S)-11,12-dihydroxy-4-(2-methoxy-2-oxoethyl)-3,8-dioxo-2,7-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraene-6-carboxylate
PubChem CID: 77461168
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| Compound Synonyms | CHEMBL3236504 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 695.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (6S)-11,12-dihydroxy-4-(2-methoxy-2-oxoethyl)-3,8-dioxo-2,7-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraene-6-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C16H12O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FFXNWXXYPHZXTP-ZDUSSCGKSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.983 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.527 |
| Compound Name | methyl (6S)-11,12-dihydroxy-4-(2-methoxy-2-oxoethyl)-3,8-dioxo-2,7-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraene-6-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.043 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 364.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.015239784615385 |
| Inchi | InChI=1S/C16H12O10/c1-23-8(18)4-6-10-9-5(14(20)26-13(10)16(22)24-2)3-7(17)11(19)12(9)25-15(6)21/h3,13,17,19H,4H2,1-2H3/t13-/m0/s1 |
| Smiles | COC(=O)CC1=C2[C@H](OC(=O)C3=CC(=C(C(=C32)OC1=O)O)O)C(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Humifusa (Plant) Rel Props:Source_db:cmaup_ingredients