1-(4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2-buten-1-one
PubChem CID: 6420999
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| Compound Synonyms | (3R,8E)-3-Hydroxy-5,8-megastigmadien-7-one, (E)-1-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one, 56915-02-7, 1-(4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2-buten-1-one, 3-Hydroxy-b-damascone, 3-Hydroxy-I(2)-damascone, SCHEMBL11788398, CHEBI:168043, DTXSID401314678, 1-(4-hydroxy-2,6,6-trimethylcyclohex-1-enyl)but-2-en-1-one, (2E)-1-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)but-2-en-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | C/C=C/C=O)C=CC)CCCC6C)C)))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Constituent of cigar tobacco, isol. by glc [CCD]. (3R,8E)-3-Hydroxy-5,8-megastigmadien-7-one is found in common grape. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.1 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O2 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UPRXEFYRIACHQZ-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6153846153846154 |
| Logs | -2.885 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.518 |
| Synonyms | 3-Hydroxy-b-damascone, 3-Hydroxy-beta-damascone, 3,5,8-Megastigmatrien-7-one, 3,4-Dihydro, 3-hydroxy, damascone, beta 3-hydroxy |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C(=O)C(C)=C(C)C, CO |
| Compound Name | 1-(4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2-buten-1-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 208.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 208.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.3413662 |
| Inchi | InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3/b6-5+ |
| Smiles | C/C=C/C(=O)C1=C(CC(CC1(C)C)O)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Enones |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Corsicus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Crocus Minimus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Crocus Sieberi (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Cucumis Sativus (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Daucus Sativus (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Lathyrus Sativus (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Reference:ISBN:9780896038776 - 9. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all