Hydroxy-beta-cyclocitral
PubChem CID: 25201359
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| Compound Synonyms | hydroxy-beta-cyclocitral, (3S)-3-hydroxycyclocitral, 3beta-hydroxy-beta-cyclocitral, (4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde, (3S)-hydroxy-beta-cyclocitral, SCHEMBL10452597, CHEBI:53167, C19731, Q27123995, (4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-enecarbaldehyde, (4R)-4-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde, (4R)-4-Hydroxy-2,6,6-trimethylcyclohex-1-en-1-carboxaldehyde |
|---|---|
| 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 | O=CC=CC)C[C@H]CC6C)C)))O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Description | (3s)-3-hydroxycyclocitral, also known as 3beta-hydroxy-beta-cyclocitral, is a member of the class of compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl) (3s)-3-hydroxycyclocitral is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). (3s)-3-hydroxycyclocitral can be found in a number of food items such as garden tomato (variety), malabar plum, lime, and pot marjoram, which makes (3s)-3-hydroxycyclocitral a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 226.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4R)-4-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O2 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | SWPMTVXRLXPNDP-MRVPVSSYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 4-hydroxy-2,6,6-trimethyl-cyclohex-1-ene-carboxaldehyde |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=C(C)C=O, CO |
| Compound Name | Hydroxy-beta-cyclocitral |
| Exact Mass | 168.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 168.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h6,8,12H,4-5H2,1-3H3/t8-/m1/s1 |
| Smiles | CC1=C(C(C[C@@H](C1)O)(C)C)C=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279