[(2Z,4S,8S,9S,10R,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 24011587
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | MEGxp0_001841, ACon0_000027 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 831.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2Z,4S,8S,9S,10R,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C20H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GDZUNXYZSHAMFN-DNBUSBATSA-N |
| Fcsp3 | 0.45 |
| Logs | -3.465 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.837 |
| Compound Name | [(2Z,4S,8S,9S,10R,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.8767118000000003 |
| Inchi | InChI=1S/C20H22O7/c1-6-9(2)18(23)26-16-15-11(4)19(24)25-13(15)7-10(3)12-8-14(21)20(5,27-12)17(16)22/h6-8,13,15-17,22H,4H2,1-3,5H3/b9-6-,10-7-/t13-,15-,16-,17+,20-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H]2[C@H](/C=C(\C3=CC(=O)[C@@]([C@@H]1O)(O3)C)/C)OC(=O)C2=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrrosia Davidii (Plant) Rel Props:Source_db:cmaup_ingredients