(1R,6R,9S,10R,12R)-12-ethenyl-9-hydroxy-1,7,7,12-tetramethyl-5-oxatricyclo[8.4.0.02,6]tetradec-2-en-4-one
PubChem CID: 90670336
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3234213 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,6R,9S,10R,12R)-12-ethenyl-9-hydroxy-1,7,7,12-tetramethyl-5-oxatricyclo[8.4.0.02,6]tetradec-2-en-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C19H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IJNNVZQLPKGNLI-FUUSMOTLSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -4.61 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.697 |
| Compound Name | (1R,6R,9S,10R,12R)-12-ethenyl-9-hydroxy-1,7,7,12-tetramethyl-5-oxatricyclo[8.4.0.02,6]tetradec-2-en-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 304.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.194066 |
| Inchi | InChI=1S/C19H28O3/c1-6-18(4)7-8-19(5)12-9-15(21)22-16(12)17(2,3)11-14(20)13(19)10-18/h6,9,13-14,16,20H,1,7-8,10-11H2,2-5H3/t13-,14-,16-,18+,19-/m0/s1 |
| Smiles | C[C@]1(CC[C@@]2([C@@H](C1)[C@H](CC([C@@H]3C2=CC(=O)O3)(C)C)O)C)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Ebracteolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all