[(1R,2'R,4E,8S,10R)-1-(acetyloxymethyl)-2',5-dimethyl-6-oxospiro[11-oxabicyclo[8.1.0]undec-4-ene-8,3'-oxirane]-2'-yl]methyl acetate
PubChem CID: 11783504
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 94.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,2'R,4E,8S,10R)-1-(acetyloxymethyl)-2',5-dimethyl-6-oxospiro[11-oxabicyclo[8.1.0]undec-4-ene-8,3'-oxirane]-2'-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C19H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AMWPKNFYPSSNCJ-MNAZYNBUSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -3.377 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.783 |
| Compound Name | [(1R,2'R,4E,8S,10R)-1-(acetyloxymethyl)-2',5-dimethyl-6-oxospiro[11-oxabicyclo[8.1.0]undec-4-ene-8,3'-oxirane]-2'-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1819420000000007 |
| Inchi | InChI=1S/C19H26O7/c1-12-6-5-7-18(11-24-14(3)21)16(25-18)9-19(8-15(12)22)17(4,26-19)10-23-13(2)20/h6,16H,5,7-11H2,1-4H3/b12-6+/t16-,17-,18-,19-/m1/s1 |
| Smiles | C/C/1=C\CC[C@]2([C@H](O2)C[C@]3(CC1=O)[C@@](O3)(C)COC(=O)C)COC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Siparuna Pauciflora (Plant) Rel Props:Source_db:cmaup_ingredients