[(1S,4'R,5S,6S,9R,11R)-4'-formyl-3',3'-dimethyl-10-methylidene-2,6'-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,5'-cyclohexene]-11-yl] acetate
PubChem CID: 20055952
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| Topological Polar Surface Area | 86.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 823.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,4'R,5S,6S,9R,11R)-4'-formyl-3',3'-dimethyl-10-methylidene-2,6'-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,5'-cyclohexene]-11-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C22H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FPJDSNSCWOWHGQ-GYYQEHIOSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -4.275 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.162 |
| Compound Name | [(1S,4'R,5S,6S,9R,11R)-4'-formyl-3',3'-dimethyl-10-methylidene-2,6'-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,5'-cyclohexene]-11-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0963528000000005 |
| Inchi | InChI=1S/C22H26O6/c1-12-14-5-6-15-21(9-14,18(12)28-13(2)24)19(26)27-11-22(15)16(10-23)20(3,4)8-7-17(22)25/h7-8,10,14-16,18H,1,5-6,9,11H2,2-4H3/t14-,15-,16-,18-,21+,22+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C(=C)[C@@H]2CC[C@@H]3[C@]1(C2)C(=O)OC[C@@]34[C@@H](C(C=CC4=O)(C)C)C=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rabdosia Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients