(1R,2S,8R,12S)-12-ethenyl-2-hydroxy-5,12-dimethyl-9-methylidene-3,11-dioxatricyclo[6.3.1.02,6]dodec-5-ene-4,10-dione
PubChem CID: 162850265
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2S,8R,12S)-12-ethenyl-2-hydroxy-5,12-dimethyl-9-methylidene-3,11-dioxatricyclo[6.3.1.02,6]dodec-5-ene-4,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C15H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DHPRUYOAVJPBDN-FLCCKXIQSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -4.299 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.518 |
| Compound Name | (1R,2S,8R,12S)-12-ethenyl-2-hydroxy-5,12-dimethyl-9-methylidene-3,11-dioxatricyclo[6.3.1.02,6]dodec-5-ene-4,10-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 276.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2870856 |
| Inchi | InChI=1S/C15H16O5/c1-5-14(4)9-6-10-8(3)12(17)20-15(10,18)13(14)19-11(16)7(9)2/h5,9,13,18H,1-2,6H2,3-4H3/t9-,13+,14-,15-/m0/s1 |
| Smiles | CC1=C2C[C@H]3C(=C)C(=O)O[C@H]([C@@]3(C)C=C)[C@]2(OC1=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Subcuneatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Castanea Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elaphoglossum Lindbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ferula Ammoniacum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Leucocarpus Perfoliatus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Pistacia Atlantica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Rapanea Neurophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rogeria Adenophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Stemodia Maritima (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Trifolium Hybridum (Plant) Rel Props:Source_db:cmaup_ingredients