2-Oxabicyclo[2.2.2]octan-6-ol, 1,3-dimethyl-3-(4-methyl-3-pentenyl)-
PubChem CID: 85864149
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | alpha-Bisabolol oxide C, 59861-08-4, 2-Oxabicyclo[2.2.2]octan-6-ol, 1,3-dimethyl-3-(4-methyl-3-pentenyl)-, 2-Oxabicyclo(2.2.2)octan-6-ol, 1,3-dimethyl-3-(4-methyl-3-pentenyl)-, Bisabolol oxide C, CHEBI:173145, DTXSID101158960, N,N'-1,5-Anthraquinonylenedi-Anthranilic acid, N,N'-1,5-Anthraquinonylenedi--Anthranilic acid, 1,3-dimethyl-3-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.2]octan-6-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC1CC2 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CC=CCCCC)OCC)CCC6CC6O))))))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Oxanes |
| Description | Constituent of Matricaria chamomilla (German chamomile). alpha-Bisabolol oxide C is found in many foods, some of which are herbs and spices, fats and oils, german camomile, and tea. |
| Scaffold Graph Node Level | C1CC2CCC1CO2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3-dimethyl-3-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.2]octan-6-ol |
| Class | Oxanes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.2 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O2 |
| Scaffold Graph Node Bond Level | C1CC2CCC1CO2 |
| Inchi Key | YXKYEDPZIRLAKN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | 1,5-Bis(2-carboxyanilino)anthraquinone, alpha-Bisabolol oxide C, Anthranilic acid, N,N'-1,5-anthraquinonylenedi-, Anthranilic acid, N,N'-1,5-anthraquinonylenedi--, Bisabolol oxide C, N,N'-(1,5-Anthraquinonylene)dianthranilic acid, N,N'-1,5-anthraquinonylenedi--anthranilic acid, N,N'-1,5-anthraquinonylenedi-anthranilic acid, Violet BN acid anthraquinone, Vulcan violet BN, a-Bisabolol oxide C, Α-bisabolol oxide C, N,N'-(1,5-anthraquinonylene)dianthranilic acid, alpha-bisabololoxide-c, bisabolol oxide c |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO, COC |
| Compound Name | 2-Oxabicyclo[2.2.2]octan-6-ol, 1,3-dimethyl-3-(4-methyl-3-pentenyl)- |
| Kingdom | Organic compounds |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O2/c1-11(2)6-5-8-14(3)12-7-9-15(4,17-14)13(16)10-12/h6,12-13,16H,5,7-10H2,1-4H3 |
| Smiles | CC(=CCCC1(C2CCC(O1)(C(C2)O)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Oxanes |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Source_db:fooddb_chem_all