[(1S,2R,4R,5S,7E,10S,11R,12S)-5-hydroxy-4,8,12-trimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-2-methylbut-2-enoate
PubChem CID: 163186643
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 665.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,4R,5S,7E,10S,11R,12S)-5-hydroxy-4,8,12-trimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C20H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OALKRCUXSIESFZ-OOLVCABRSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.452 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.96 |
| Compound Name | [(1S,2R,4R,5S,7E,10S,11R,12S)-5-hydroxy-4,8,12-trimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.3316156000000006 |
| Inchi | InChI=1S/C20H28O6/c1-6-11(3)18(22)24-13-9-10(2)7-8-14(21)20(5)17(26-20)16-15(13)12(4)19(23)25-16/h6-7,12-17,21H,8-9H2,1-5H3/b10-7+,11-6+/t12-,13-,14-,15+,16-,17+,20+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C/C(=C/C[C@@H]([C@@]2([C@H](O2)[C@@H]3[C@@H]1[C@@H](C(=O)O3)C)C)O)/C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pseudognaphalium Affine (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Torreya Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Vernonia Pachyclada (Plant) Rel Props:Source_db:cmaup_ingredients