2-Butenoic aicd, 4-hydroxy-2-(((2-(hydroxymethyl)-1-oxo-2-butenyl)oxy)methyl)-, 9-(acetyloxy)-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester
PubChem CID: 56842749
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-Butenoic aicd, 4-hydroxy-2-(((2-(hydroxymethyl)-1-oxo-2-butenyl)oxy)methyl)-, 9-(acetyloxy)-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester, 40328-96-9 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(6Z,10Z)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]but-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C27H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RQCXPCGOVWKZCE-OWRILKFYSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -2.464 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.976 |
| Compound Name | 2-Butenoic aicd, 4-hydroxy-2-(((2-(hydroxymethyl)-1-oxo-2-butenyl)oxy)methyl)-, 9-(acetyloxy)-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 518.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -3.0283658000000018 |
| Inchi | InChI=1S/C27H34O10/c1-6-19(13-29)26(32)34-14-20(9-10-28)27(33)37-22-11-15(2)7-8-21(35-18(5)30)16(3)12-23-24(22)17(4)25(31)36-23/h6-7,9,12,21-24,28-29H,4,8,10-11,13-14H2,1-3,5H3/b15-7-,16-12-,19-6+,20-9+ |
| Smiles | C/C=C(\CO)/C(=O)OC/C(=C\CO)/C(=O)OC1C/C(=C\CC(/C(=C\C2C1C(=C)C(=O)O2)/C)OC(=O)C)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Zingiberensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Liatris Provincialis (Plant) Rel Props:Source_db:cmaup_ingredients