5-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-4-carboxylic acid
PubChem CID: 157009999
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | LGAMCBOKOMIWEL-UHFFFAOYSA-N |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Compound Name | 5-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-4-carboxylic acid |
| Description | Carnosic acid 12-methyl ether is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Carnosic acid 12-methyl ether is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Carnosic acid 12-methyl ether can be found in common sage, which makes carnosic acid 12-methyl ether a potential biomarker for the consumption of this food product. |
| Exact Mass | 346.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.214 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 500.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 346.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-4-carboxylic acid |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C21H30O4/c1-11(2)14-10-12-6-7-15-17(16(12)18(22)19(14)25-5)13(20(23)24)8-9-21(15,3)4/h10-11,13,15,17,22H,6-9H2,1-5H3,(H,23,24) |
| Smiles | CC(C)C1=C(C(=C2C3C(CCC(C3CCC2=C1)(C)C)C(=O)O)O)OC |
| Xlogp | 4.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H30O4 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all