(1R,2Z,6R,10S,14R,15S)-3,7,7,10,14-pentamethyl-16-oxatetracyclo[10.4.0.01,15.06,10]hexadec-2-ene-4,9,11-trione
PubChem CID: 9923581
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4210105 |
|---|---|
| Topological Polar Surface Area | 63.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2Z,6R,10S,14R,15S)-3,7,7,10,14-pentamethyl-16-oxatetracyclo[10.4.0.01,15.06,10]hexadec-2-ene-4,9,11-trione |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AHQGAOBRELESIP-DCCFFACZSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.489 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.247 |
| Compound Name | (1R,2Z,6R,10S,14R,15S)-3,7,7,10,14-pentamethyl-16-oxatetracyclo[10.4.0.01,15.06,10]hexadec-2-ene-4,9,11-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2746288000000003 |
| Inchi | InChI=1S/C20H26O4/c1-10-6-12-16(23)19(5)14(18(3,4)9-15(19)22)7-13(21)11(2)8-20(12)17(10)24-20/h8,10,12,14,17H,6-7,9H2,1-5H3/b11-8-/t10-,12?,14-,17+,19+,20-/m1/s1 |
| Smiles | C[C@@H]1CC2C(=O)[C@]3([C@H](CC(=O)/C(=C\[C@]24[C@H]1O4)/C)C(CC3=O)(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Gossypiifolia (Plant) Rel Props:Source_db:cmaup_ingredients