[(1R,3R,5S,7S,8S,11R)-10,10-Dimethyl-5-(3-methylbut-3-en-1-ynyl)-4-oxo-2,6,9-trioxatetracyclo[6.4.0.01,3.05,7]dodecan-11-yl] acetate
PubChem CID: 21673189
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| Compound Synonyms | Oxirapentyn, [(1R,3R,5S,7S,8S,11R)-10,10-Dimethyl-5-(3-methylbut-3-en-1-ynyl)-4-oxo-2,6,9-trioxatetracyclo[6.4.0.01,3.05,7]dodecan-11-yl] acetate, CHEMBL5399499, UDLWCNHPUOUNNV-ZPUMPEKVSA-, InChI=1/C18H20O6/c1-9(2)6-7-17-12(20)13-18(23-13)8-11(21-10(3)19)16(4,5)22-15(18)14(17)24-17/h11,13-15H,1,8H2,2-5H3/t11-,13+,14+,15+,17-,18+/m1/s1 |
|---|---|
| Topological Polar Surface Area | 77.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 739.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,3R,5S,7S,8S,11R)-10,10-dimethyl-5-(3-methylbut-3-en-1-ynyl)-4-oxo-2,6,9-trioxatetracyclo[6.4.0.01,3.05,7]dodecan-11-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C18H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UDLWCNHPUOUNNV-ZPUMPEKVSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.334 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.292 |
| Compound Name | [(1R,3R,5S,7S,8S,11R)-10,10-Dimethyl-5-(3-methylbut-3-en-1-ynyl)-4-oxo-2,6,9-trioxatetracyclo[6.4.0.01,3.05,7]dodecan-11-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 332.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6631824 |
| Inchi | InChI=1S/C18H20O6/c1-9(2)6-7-17-12(20)13-18(23-13)8-11(21-10(3)19)16(4,5)22-15(18)14(17)24-17/h11,13-15H,1,8H2,2-5H3/t11-,13+,14+,15+,17-,18+/m1/s1 |
| Smiles | CC(=C)C#C[C@@]12[C@@H](O1)[C@H]3[C@]4(C[C@H](C(O3)(C)C)OC(=O)C)[C@H](C2=O)O4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tinospora Capillipes (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vachellia Karroo (Plant) Rel Props:Source_db:cmaup_ingredients