(1S,8R,10R)-4-hydroxy-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-triene-5-carbaldehyde
PubChem CID: 162913607
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,8R,10R)-4-hydroxy-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-triene-5-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C18H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KFHYJDBDWSUZHB-JFIYKMOQSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -5.638 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.615 |
| Compound Name | (1S,8R,10R)-4-hydroxy-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-triene-5-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 286.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 286.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.211628771428572 |
| Inchi | InChI=1S/C18H22O3/c1-17(2)4-3-5-18-10-21-15(8-16(17)18)12-6-11(9-19)14(20)7-13(12)18/h6-7,9,15-16,20H,3-5,8,10H2,1-2H3/t15-,16-,18-/m1/s1 |
| Smiles | CC1(CCC[C@]23[C@@H]1C[C@H](C4=C2C=C(C(=C4)C=O)O)OC3)C |
| Nring | 5.0 |
| 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 Uvaria Klaineana (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Viburnum Sieboldi (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Vicia Sativa (Plant) Rel Props:Source_db:cmaup_ingredients