[(1R,2Z,4R,6S,9R,10R)-3-methyl-7,11-dimethylidene-12-oxo-13-oxatricyclo[8.3.0.04,6]tridec-2-en-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
PubChem CID: 14890546
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,2Z,4R,6S,9R,10R)-3-methyl-7,11-dimethylidene-12-oxo-13-oxatricyclo[8.3.0.04,6]tridec-2-en-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RDTCGLIOAVLUHK-JLPGVDNTSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.906 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.004 |
| Compound Name | [(1R,2Z,4R,6S,9R,10R)-3-methyl-7,11-dimethylidene-12-oxo-13-oxatricyclo[8.3.0.04,6]tridec-2-en-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.204417200000001 |
| Inchi | InChI=1S/C20H24O6/c1-10-6-16-18(12(3)19(23)25-16)17(7-11(2)15-8-14(10)15)26-20(24)13(9-22)4-5-21/h4,6,14-18,21-22H,2-3,5,7-9H2,1H3/b10-6-,13-4+/t14-,15+,16+,17+,18-/m0/s1 |
| Smiles | C/C/1=C/[C@@H]2[C@@H]([C@@H](CC(=C)[C@@H]3[C@H]1C3)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Elata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Source_db:cmaup_ingredients