Helifolen-12-al
PubChem CID: 91747205
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| Compound Synonyms | Helifolen-12-al, IVGPPCYQIKEJMO-UHFFFAOYSA-N, Q67879909 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC2(C1)CC3 |
| Deep Smiles | O=CCC)CCCCC5CCC9C)C=C6))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organic oxides |
| Scaffold Graph Node Level | C1CC2CC3CCC2(C1)CC3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 372.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,7-trimethyltricyclo[5.2.2.01,5]undec-8-ene-6-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C1=CC23CCCC2CC1CC3 |
| Inchi Key | IVGPPCYQIKEJMO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | helifolen-12-al, helifolen-12-al (anti-anti-anti), helifolen-12-al (anti-syn-syn), helifolen-12-al (syn-anti-anti), helifolen-12-al (syn-syn-syn), helifolen-12-al a |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CC=O |
| Compound Name | Helifolen-12-al |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O/c1-11-4-5-12-14(3,10-16)13(2)6-8-15(11,12)9-7-13/h6,8,10-12H,4-5,7,9H2,1-3H3 |
| Smiles | CC1CCC2C13CCC(C2(C)C=O)(C=C3)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Salviifolium (Plant) Rel Props:Reference:https://doi.org/10.5650/jos.ess14059 - 2. Outgoing r'ship
FOUND_INto/from Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.854494 - 3. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199901/02)14:1<15::aid-ffj777>3.0.co;2-m