rel-(1R,2S,4S)-2-Methyl-3-methylenebicyclo[2.2.1]heptane-2-acetaldehyde
PubChem CID: 165344288
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| Compound Synonyms | DTXSID701151398, rel-(1R,2S,4S)-2-Methyl-3-methylenebicyclo[2.2.1]heptane-2-acetaldehyde, 37720-84-6 |
|---|---|
| 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 | CC1CC2CCC1C2 |
| Np Classifier Class | Camphane monoterpenoids |
| Deep Smiles | O=CC[C@@]C)[C@@H]CC[C@H]C6=C))C5 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2CCC1C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 231.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(1R,2S,4S)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]acetaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H16O |
| Scaffold Graph Node Bond Level | C=C1CC2CCC1C2 |
| Inchi Key | DQFZAJLLIXCPGQ-HBNTYKKESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | exo-norbicycloekasantalal |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=O |
| Compound Name | rel-(1R,2S,4S)-2-Methyl-3-methylenebicyclo[2.2.1]heptane-2-acetaldehyde |
| Exact Mass | 164.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 164.24 |
| 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/C11H16O/c1-8-9-3-4-10(7-9)11(8,2)5-6-12/h6,9-10H,1,3-5,7H2,2H3/t9-,10+,11+/m0/s1 |
| Smiles | C[C@@]1([C@@H]2CC[C@@H](C2)C1=C)CC=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042084