Italicen-15-al (2,11-cycloacor-3-en-15-al)
PubChem CID: 91747478
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| Compound Synonyms | XKMOWTLNXQILQC-RGCMKSIDSA-N, Italicen-15-al (2,11-cycloacor-3-en-15-al) |
|---|---|
| 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 | C1CCC23CCCC2CC3C1 |
| Np Classifier Class | Cedrane and Isocedrane sesquiterpenoids |
| Deep Smiles | O=C[C@H]CC[C@H][C@@]5CCC=C[C@@H]6C8C)C))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC23CCCC2CC3C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 366.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2S,5R,7R)-6,6,9-trimethyltricyclo[5.4.0.01,5]undec-8-ene-2-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C1=CC2CC3CCCC23CC1 |
| Inchi Key | XKMOWTLNXQILQC-RGCMKSIDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | italicen-15-al (2,11-cycloacor-3-en-15-al) |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CC=O |
| Compound Name | Italicen-15-al (2,11-cycloacor-3-en-15-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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O/c1-10-6-7-15-11(9-16)4-5-12(15)14(2,3)13(15)8-10/h8-9,11-13H,4-7H2,1-3H3/t11-,12-,13-,15-/m1/s1 |
| Smiles | CC1=C[C@H]2[C@]3(CC1)[C@H](CC[C@@H]3C2(C)C)C=O |
| 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 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