(1R,9R,11R)-12,12-dimethyl-6-propan-2-yl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3(8),6-diene-4,5-dione
PubChem CID: 162818246
Connections displayed (default: 10).
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,9R,11R)-12,12-dimethyl-6-propan-2-yl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3(8),6-diene-4,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OGLCDGGZWDKTDJ-JXXFODFXSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.531 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.382 |
| Compound Name | (1R,9R,11R)-12,12-dimethyl-6-propan-2-yl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3(8),6-diene-4,5-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.783535 |
| Inchi | InChI=1S/C20H26O3/c1-11(2)12-8-13-14(18(22)17(12)21)10-20-7-5-6-19(3,4)16(20)9-15(13)23-20/h8,11,15-16H,5-7,9-10H2,1-4H3/t15-,16-,20-/m1/s1 |
| Smiles | CC(C)C1=CC2=C(C[C@]34CCCC([C@H]3C[C@H]2O4)(C)C)C(=O)C1=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amentotaxus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Siversiana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Camptothecium Lutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Deguelia Hatschbachii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Delphinium Cyphoplectrum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dioscorea Communis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Euphorbia Retusa (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Notholaena Dealbata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Salvia Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Stauntonia Obovatifoliola (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Uvaria Klaineana (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Viburnum Sieboldi (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Vicia Sativa (Plant) Rel Props:Source_db:cmaup_ingredients