Cedran-8-ol
PubChem CID: 522667
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| Compound Synonyms | Cedran-8-ol, 16230-29-8, Epicedrol, 2,6,6,8-tetramethyltricyclo[5.3.1.0?,?]undecan-8-ol, 2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecan-8-ol, 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, Cedran-8-ol #, 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, (3R,3aS,6R,7R,8aS)-, SCHEMBL107489, CERAPP_10726, CHEMBL4303418, DTXSID30859104, DTXSID70335033, SVURIXNDRWRAFU-UHFFFAOYSA-N, BBL018850, STK066400, AKOS005388776, VS-06798, DB-056226, NS00009576, AG-664/31380012, BRD-A61188230-001-01-6, 2,6,6,8-tetramethyltricyclo[5.3.1.0~1,5~]undecan-8-ol, 3,6,8,8-Tetramethyloctahydro-1H-3a,7-methanoazulen-6-ol, 2,6,6,8-TETRAMETHYLTRICYCLO[5.3.1.0(1),?]UNDECAN-8-OL |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Description | Cedrol is a member of the class of compounds known as cedrane and isocedrane sesquiterpenoids. Cedrane and isocedrane sesquiterpenoids are sesquiternoids with a structure based on the cedrane or the isocedrane skeleton. Cedrane is a tricyclic molecules a 3,6,8,8-tetramethyl-1H-3a,7-methano-azulene moiety. Isocedrane is a rearranged cedrane arising from the migration of methyl group moved from the 6-position to the 4-position. Cedrol is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cedrol is a sweet, cedarwood, and dry tasting compound found in ginger, pepper (spice), and peppermint, which makes cedrol a potential biomarker for the consumption of these food products. Cedrol is a sesquiterpene alcohol found in the essential oil of conifers (cedar oil), especially in the genera Cupressus (cypress) and Juniperus (juniper). It has also been identified in Origanum onites, a plant related to oregano. Its main uses are in the chemistry of aroma compounds. It makes up about 19% of cedarwood oil Texas and 15.8% of cedarwood oil Virginia . |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecan-8-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C15H26O |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVURIXNDRWRAFU-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.934 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.581 |
| Synonyms | (+)-Cedrol, (8R)-Cedran-8-ol, 3b-Cedranol, 8-betaH-Cedran-8-ol, 8betaH-Cedran-8-ol, b-Cedrol, Cedar camphor, Cedran-8-ol, Cedrol, Cypress camphor, Eudesmol |
| Compound Name | Cedran-8-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| 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 |
| Esol | -3.6631063999999993 |
| Inchi | InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3 |
| Smiles | CC1CCC2C13CCC(C(C3)C2(C)C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:fooddb_chem_all