[(2R,3S,4R,8S,9S,10R,11R)-3,10-dihydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 162936745
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 809.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3S,4R,8S,9S,10R,11R)-3,10-dihydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C20H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BOSMSDXDJXIVAW-AGEWWBBFSA-N |
| Fcsp3 | 0.55 |
| Logs | -2.836 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.72 |
| Compound Name | [(2R,3S,4R,8S,9S,10R,11R)-3,10-dihydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 392.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6734048000000006 |
| Inchi | InChI=1S/C20H24O8/c1-6-8(2)18(24)27-16-13-10(4)19(25)26-15(13)14(22)9(3)11-7-12(21)20(5,28-11)17(16)23/h6-7,9,13-17,22-23H,4H2,1-3,5H3/b8-6-/t9-,13-,14-,15+,16-,17+,20-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H]2[C@H]([C@H]([C@H](C3=CC(=O)[C@@]([C@@H]1O)(O3)C)C)O)OC(=O)C2=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrrosia Davidii (Plant) Rel Props:Source_db:cmaup_ingredients