(E)-5-((1R,3R,6S)-2,3-Dimethyltricyclo[2.2.1.02,6]heptan-3-yl)-2-methylpent-2-enoic acid
PubChem CID: 14059029
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| Compound Synonyms | (E)-5-((1R,3R,6S)-2,3-Dimethyltricyclo[2.2.1.02,6]heptan-3-yl)-2-methylpent-2-enoic acid, (E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enoic acid, 74642-79-8, (E)-.alpha.-Santalic acid, MLS000863571, MEGxp0_001208, a-Santal-10-en-12-oic acid, CHEMBL1469634, SCHEMBL12387135, ACon1_000989, NZSCHTYUGUVLHG-WEVVVXLNSA-N, HMS2267A16, AKOS040734414, NCGC00169782-01, NCGC00169782-02, SMR000440693, BRD-A01809469-001-01-2, (E)-5-(2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.02,6]heptan-3-yl)-2-methylpent-2-enoic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1C2CC3C1C3C2 |
| Np Classifier Class | Santalane sesquiterpenoids |
| Deep Smiles | OC=O)/C=C/CCCC)CCCC5C)C3C6))))))))))/C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1C2CC3C1C3C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 397.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | C1C2CC3C1C3C2 |
| Inchi Key | NZSCHTYUGUVLHG-WEVVVXLNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | alpha santalic acid, alpha-santalic-acid |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)O |
| Compound Name | (E)-5-((1R,3R,6S)-2,3-Dimethyltricyclo[2.2.1.02,6]heptan-3-yl)-2-methylpent-2-enoic acid |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O2/c1-9(13(16)17)5-4-6-14(2)10-7-11-12(8-10)15(11,14)3/h5,10-12H,4,6-8H2,1-3H3,(H,16,17)/b9-5+ |
| Smiles | C/C(=C\CCC1(C2CC3C1(C3C2)C)C)/C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279