1H-3a,6-Epoxyazulen-7-ol, octahydro-6,8a-dimethyl-3-(1-methylethyl)-, [3R-(3alpha,3aalpha,6alpha,7beta,8aalpha)]-
PubChem CID: 345471
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| Compound Synonyms | cis-5beta,8beta-Epoxydaucan-9alpha-ol (Daucol), DTXSID80871811, 1H-3a,6-Epoxyazulen-7-ol, octahydro-6,8a-dimethyl-3-(1-methylethyl)-, [3R-(3.alpha.,3a.alpha.,6.alpha.,7.beta.,8a.alpha.)]-, NSC403112, NSC-403112, 6,8a-Dimethyl-3-(propan-2-yl)octahydro-1H-3a,6-epoxyazulen-7-ol |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Description | Constituent of carrot (Daucus carota) seed oil. Daucol is found in wild carrot, root vegetables, and carrot. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,8-dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-7-ol |
| Prediction Hob | 0.0 |
| Class | Oxanes |
| Xlogp | 2.9 |
| Superclass | Organoheterocyclic compounds |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLIUMVVQGMLOJG-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | cis-5&beta, ,8&beta, -Epoxydaucan-9&alpha, -ol (Daucol), cis-5beta,8beta-Epoxydaucan-9alpha-ol (daucol), Daucol |
| Compound Name | 1H-3a,6-Epoxyazulen-7-ol, octahydro-6,8a-dimethyl-3-(1-methylethyl)-, [3R-(3alpha,3aalpha,6alpha,7beta,8aalpha)]- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -3.1041002000000004 |
| Inchi | InChI=1S/C15H26O2/c1-10(2)11-5-6-13(3)9-12(16)14(4)7-8-15(11,13)17-14/h10-12,16H,5-9H2,1-4H3 |
| Smiles | CC(C)C1CCC2(C13CCC(O3)(C(C2)O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Oxanes |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all