(1S,6R,10R,12R)-12-ethenyl-1-(hydroxymethyl)-7,7,12-trimethyl-5-oxatricyclo[8.4.0.02,6]tetradec-2-en-4-one
PubChem CID: 90670335
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| Compound Synonyms | CHEMBL3234212 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 533.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,6R,10R,12R)-12-ethenyl-1-(hydroxymethyl)-7,7,12-trimethyl-5-oxatricyclo[8.4.0.02,6]tetradec-2-en-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C19H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NIKHROFAFUSZHD-HQJJXPTPSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -4.46 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.586 |
| Compound Name | (1S,6R,10R,12R)-12-ethenyl-1-(hydroxymethyl)-7,7,12-trimethyl-5-oxatricyclo[8.4.0.02,6]tetradec-2-en-4-one |
| Prediction Hob Swissadme | 1.0 |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.090266 |
| Inchi | InChI=1S/C19H28O3/c1-5-18(4)8-9-19(12-20)13(11-18)6-7-17(2,3)16-14(19)10-15(21)22-16/h5,10,13,16,20H,1,6-9,11-12H2,2-4H3/t13-,16+,18-,19+/m1/s1 |
| Smiles | C[C@]1(CC[C@@]2([C@@H](C1)CCC([C@@H]3C2=CC(=O)O3)(C)C)CO)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