Bakkenolide H
PubChem CID: 10740108
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| Compound Synonyms | Bakkenolide H, [(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-4'-methylidene-3-(2-methylpropanoyloxy)-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] 2-methylpropanoate, Bakkenolide-H, ((2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-4'-methylidene-3-(2-methylpropanoyloxy)-2'-oxospiro(3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane)-4-yl) 2-methylpropanoate, 226711-54-2 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 725.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-4'-methylidene-3-(2-methylpropanoyloxy)-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C23H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SBQZVFFOLZBITC-CWDDIONUSA-N |
| Fcsp3 | 0.782608695652174 |
| Logs | -4.942 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.956 |
| Compound Name | Bakkenolide H |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 406.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.629317800000001 |
| Inchi | InChI=1S/C23H34O6/c1-12(2)19(24)28-16-9-8-14(5)22(7)11-23(15(6)10-27-21(23)26)18(17(16)22)29-20(25)13(3)4/h12-14,16-18H,6,8-11H2,1-5,7H3/t14-,16-,17+,18+,22+,23+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]([C@H]2[C@@]1(C[C@]3([C@@H]2OC(=O)C(C)C)C(=C)COC3=O)C)OC(=O)C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients