Bicyclo[2.2.1]heptane-2,3-diol, 1,7,7-trimethyl-, 2-acetate, (1S,2S,3S,4R)-
PubChem CID: 101416067
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| Compound Synonyms | Vulgarole, Bicyclo[2.2.1]heptane-2,3-diol, 1,7,7-trimethyl-, 2-acetate, (1S,2S,3S,4R)-, 61586-52-5, Vulgarole?, Bicyclo(2.2.1)heptane-2,3-diol, 1,7,7-trimethyl-, 2-acetate, (1S,2S,3S,4R)-, CHEBI:169590, DTXSID101143957, (3-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Description | Constituent of oil of Artemisia vulgaris (mugwort). Vulgarole is found in mugwort. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 297.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 1.9 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Monoterpenoids |
| Molecular Formula | C12H20O3 |
| Inchi Key | QRRSWTCVSAQEPQ-UHFFFAOYSA-N |
| Rotatable Bond Count | 2.0 |
| Synonyms | Vulgarole, Vulgarole?, 3-Hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetic acid |
| Compound Name | Bicyclo[2.2.1]heptane-2,3-diol, 1,7,7-trimethyl-, 2-acetate, (1S,2S,3S,4R)- |
| Kingdom | Organic compounds |
| Exact Mass | 212.141 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 212.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 212.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Inchi | InChI=1S/C12H20O3/c1-7(13)15-10-9(14)8-5-6-12(10,4)11(8,2)3/h8-10,14H,5-6H2,1-4H3 |
| Smiles | CC(=O)OC1C(C2CCC1(C2(C)C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all