Lilac aldehyde A
PubChem CID: 5462398
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| Compound Synonyms | Lilac aldehyde A, (2R,2'S,5'S)-Lilac aldehyde, Lilac aldehyde, (2R,2'S,5'S)-, UNII-M4F9N3M370, 53447-46-4, M4F9N3M370, 81967-88-6, FEMA no. 4058, (2R,2'S,5'S)-, (2R)-2-[(2S,5S)-5-methyl-5-vinyltetrahydrofuran-2-yl]propanal, 2-Furanacetaldehyde, 5-ethenyltetrahydro-alpha,5-dimethyl-, (alphar,2S,5S)-, 2-Furanacetaldehyde, 5-ethenyltetrahydro-alpha,5-dimethyl-, (2S-(2alpha(S*),5beta))-, (2R)-2-[(2S,5S)-5-ethenyl-5-methyltetrahydrofuran-2-yl]propanal, CHEBI:27733, DTXSID30201609, (2R)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propanal, C08498, Q27103291, 2-FURANACETALDEHYDE, 5-ETHENYLTETRAHYDRO-.ALPHA.,5-DIMETHYL-, (.ALPHA.R,2S,5S)-, 2-FURANACETALDEHYDE, 5-ETHENYLTETRAHYDRO-.ALPHA.,5-DIMETHYL-, (2S-(2.ALPHA.(S*),5.BETA.))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | O=C[C@@H][C@@H]CC[C@@]O5)C)C=C))))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Tetrahydrofurans |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 188.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propanal |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O2 |
| Scaffold Graph Node Bond Level | C1CCOC1 |
| Inchi Key | YPZQHCLBLRWNMJ-LPEHRKFASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | lilac aldehyde |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CC=O, COC |
| Compound Name | Lilac aldehyde A |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3/t8-,9-,10+/m0/s1 |
| Smiles | C[C@@H](C=O)[C@@H]1CC[C@@](O1)(C)C=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
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