[(3E,5S,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-1(16),3,13-trien-5-yl] acetate
PubChem CID: 46830761
Connections displayed (default: 10).
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| Topological Polar Surface Area | 39.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3E,5S,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-1(16),3,13-trien-5-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C22H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OTDZWOQMWWVNRG-IQUSIQNSSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -5.584 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.458 |
| Compound Name | [(3E,5S,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-1(16),3,13-trien-5-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 342.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.1419698 |
| Inchi | InChI=1S/C22H30O3/c1-14-6-8-18-9-7-17-13-24-20(21(17)22(18,4)5)12-15(2)11-19(10-14)25-16(3)23/h11,13,18-19H,1,6-10,12H2,2-5H3/b15-11+/t18-,19+/m1/s1 |
| Smiles | C/C/1=C\[C@H](CC(=C)CC[C@@H]2CCC3=COC(=C3C2(C)C)C1)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picris Kamtschatica (Plant) Rel Props:Source_db:cmaup_ingredients