[(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] 2-methylpropanoate
PubChem CID: 162952158
Connections displayed (default: 10).
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| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C19H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JHZYGPMGMMUUTG-IWOODGOJSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -3.59 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.857 |
| Compound Name | [(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2196498000000005 |
| Inchi | InChI=1S/C19H22O6/c1-9(2)17(21)23-13-6-10(3)12-7-15(20)19(5,25-12)8-14-16(13)11(4)18(22)24-14/h6-7,9,13-14,16H,4,8H2,1-3,5H3/b10-6-/t13-,14-,16-,19+/m0/s1 |
| Smiles | C/C/1=C/[C@@H]([C@H]2[C@H](C[C@@]3(C(=O)C=C1O3)C)OC(=O)C2=C)OC(=O)C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Foveolata (Plant) Rel Props:Source_db:cmaup_ingredients