Cyclocopacamphan-12-al
PubChem CID: 6428370
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| Compound Synonyms | Cyclocopacamphan-12-al, JLHUXFWGEBRDST-AMQCQLRFSA-N |
|---|---|
| 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 | C1CC2C3CC4C2C4C3C1 |
| Np Classifier Class | Santalane sesquiterpenoids |
| Deep Smiles | O=CC[C@H]CCC[C@@H]C6CC[C@@]63C))C5)))))C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2C3CC4C2C4C3C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(2R,6S,8S)-1,2-dimethyl-8-tetracyclo[4.4.0.02,4.03,7]decanyl]propanal |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C1CC2C3CC4C2C4C3C1 |
| Inchi Key | JLHUXFWGEBRDST-AMQCQLRFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | cyclocopacamphan-12-al |
| Esol Class | Soluble |
| Functional Groups | CC=O |
| Compound Name | Cyclocopacamphan-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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O/c1-8(7-16)9-4-5-14(2)10-6-11-13(12(9)10)15(11,14)3/h7-13H,4-6H2,1-3H3/t8?,9-,10+,11?,12?,13?,14?,15-/m1/s1 |
| Smiles | CC(C=O)[C@H]1CCC2([C@@H]3C1C4[C@]2(C4C3)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 Chrysopogon Zizanioides (Plant) Rel Props:Reference:ISBN:9788171360536