[(1S,2R,3R,5R,9R,10R,11S)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl] 3-methylbut-2-enoate
PubChem CID: 162856598
Connections displayed (default: 10).
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | UMHQHFHQQZZQGN-LKEAYODTSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Compound Name | [(1S,2R,3R,5R,9R,10R,11S)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,3R,5R,9R,10R,11S)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl] 3-methylbut-2-enoate |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.778915600000001 |
| Inchi | InChI=1S/C20H28O6/c1-10(2)9-13(21)24-17-14-12(4)19(23)25-16(14)15(22)11(3)7-6-8-20(5)18(17)26-20/h9,11,14-18,22H,4,6-8H2,1-3,5H3/t11-,14+,15-,16+,17-,18-,20-/m1/s1 |
| Smiles | C[C@@H]1CCC[C@@]2([C@H](O2)[C@@H]([C@@H]3[C@@H]([C@@H]1O)OC(=O)C3=C)OC(=O)C=C(C)C)C |
| Xlogp | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H28O6 |
- 1. Outgoing r'ship
FOUND_INto/from Blumea Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients