(6S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-3-ol
PubChem CID: 442384
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| Compound Synonyms | SCHEMBL180588, MFCD14702367, AKOS015897160, C09705 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Description | Patchouli alcohol is a member of the class of compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Patchouli alcohol is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Patchouli alcohol is a camphor, earthy, and patchouli tasting compound found in ginger, which makes patchouli alcohol a potential biomarker for the consumption of this food product. Patchoulol or patchouli alcohol (C15H26O) is a sesquiterpene alcohol found in patchouli. Patchouli oil is an important material in perfumery. The (−)-optical isomer is one of the organic compounds responsible for the typical patchouli scent. Patchoulol is also used in the synthesis of the chemotherapy drug Taxol . |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-3-ol |
| Nih Violation | False |
| Class | Organooxygen compounds |
| Xlogp | 4.1 |
| Superclass | Organic oxygen compounds |
| Is Pains | False |
| Subclass | Alcohols and polyols |
| Molecular Formula | C15H26O |
| Inchi Key | GGHMUJBZYLPWFD-DUNKBJDJSA-N |
| Rotatable Bond Count | 0.0 |
| Synonyms | Patchoulanol, Patchouli alcohol, Patchoulic alcohol, Patchoulol |
| Compound Name | (6S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-3-ol |
| Kingdom | Organic compounds |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Inchi | InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11?,12?,14-,15?/m0/s1 |
| Smiles | C[C@H]1CCC2([C@@]3(C1CC(C2(C)C)CC3)C)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Tertiary alcohols |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:fooddb_chem_all