(3R,4R)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde
PubChem CID: 91884957
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| Compound Synonyms | Eucamalol, (3R,4R)-3-Hydroxy-4-(1-methylethyl)-1-cyclohexene-1-carboxaldehyde, (+)-Eucamalol, HY-N3878, AKOS032962327, FS-10387, CS-0024392, (3R,4R)-3-HYDROXY-4-ISOPROPYLCYCLOHEX-1-ENE-1-CARBALDEHYDE |
|---|---|
| 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 | Menthane monoterpenoids |
| Deep Smiles | O=CC=C[C@@H][C@H]CC6))CC)C)))O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 194.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O2 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | ZPACRXLIAKZISA-ZJUUUORDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | eucamalol |
| Esol Class | Very soluble |
| Functional Groups | CC(C=O)=CC, CO |
| Compound Name | (3R,4R)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h5-7,9-10,12H,3-4H2,1-2H3/t9-,10+/m1/s1 |
| Smiles | CC(C)[C@H]1CCC(=C[C@@H]1O)C=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Camaldulensis (Plant) Rel Props:Reference:ISBN:9788172362300