2-[(1R,2R,3R,6R,7S)-2,6-dimethyl-3-tricyclo[5.2.1.02,6]decanyl]propanal
PubChem CID: 101925674
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| 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 | C1CC2C3CCC(C3)C2C1 |
| Deep Smiles | O=CC[C@H]CC[C@][C@]5C)[C@@H]CC[C@H]6C5))))))C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2C3CCC(C3)C2C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 323.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[(1R,2R,3R,6R,7S)-2,6-dimethyl-3-tricyclo[5.2.1.02,6]decanyl]propanal |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1CC2C3CCC(C3)C2C1 |
| Inchi Key | NTBLMLGSBLTBPJ-OBYQMVEGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | cyclosantalal |
| Esol Class | Soluble |
| Functional Groups | CC=O |
| Compound Name | 2-[(1R,2R,3R,6R,7S)-2,6-dimethyl-3-tricyclo[5.2.1.02,6]decanyl]propanal |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-10(9-16)13-6-7-14(2)11-4-5-12(8-11)15(13,14)3/h9-13H,4-8H2,1-3H3/t10?,11-,12+,13+,14+,15+/m0/s1 |
| Smiles | CC(C=O)[C@H]1CC[C@]2([C@@]1([C@@H]3CC[C@H]2C3)C)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 Santalum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712064