(6R)-dehydrovomifoliol
PubChem CID: 688494
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| Compound Synonyms | (6R)-dehydrovomifoliol, Dehydrovomifoliol, (-)-, PQ5ZZ67JLZ, (R)-(-)-Dehydrovomifoliol, (-)-dehydrovomifoliol, UNII-PQ5ZZ67JLZ, 39763-38-7, C13H18O3, (4R)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one, 2-Cyclohexen-1-one, 4-hydroxy-3,5,5-trimethyl-4-((1E)-3-oxo-1-buten-1-yl)-, (4R)-, 2-Cyclohexen-1-one, 4-hydroxy-3,5,5-trimethyl-4-(3-oxo-1-butenyl)-, (R-(E))-, (4R)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one, (6R)-6-hydroxy-3-oxo-alpha-ionone, CHEBI:49177, DTXSID501140050, (+-)-6-hydroxy-3-oxo-alpha-ionone, Q27121513, (4R)-4-Hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxo-1-buten-1-yl]-2-cyclohexen-1-one |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 388.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4R)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C13H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JJRYPZMXNLLZFH-GFUIURDCSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -3.007 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.395 |
| Compound Name | (6R)-dehydrovomifoliol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 222.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.4011608 |
| Inchi | InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m0/s1 |
| Smiles | CC1=CC(=O)CC([C@@]1(/C=C/C(=O)C)O)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients