(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-en-1-one
PubChem CID: 11312272
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| Compound Synonyms | CHEMBL458039 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 559.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C18H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MIYVERRWVRMENF-YPNYGIKRSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -2.794 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.06 |
| Compound Name | (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 288.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 288.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -2.8822994 |
| Inchi | InChI=1S/C18H24O3/c1-13(7-6-8-15(3)19)9-10-18(21)14(2)11-16(20)12-17(18,4)5/h6-11,21H,12H2,1-5H3/b8-6+,10-9+,13-7+/t18-/m1/s1 |
| Smiles | CC1=CC(=O)CC([C@]1(/C=C/C(=C/C=C/C(=O)C)/C)O)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chenopodium Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all