(4E,8E)-4,8-dimethyl-2-oxabicyclo[9.3.1]pentadeca-1(15),4,8,11,13-pentaen-12-ol
PubChem CID: 5281558
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Arnebinol, (4E,8E)-4,8-DIMETHYL-2-OXABICYCLO[9.3.1]PENTADECA-1(15),4,8,11,13-PENTAEN-12-OL, C09917, 87064-17-3, AC1NQYMJ, (4E,8E)-4,8-Dimethyl-2-oxabicyclo(9.3.1)pentadeca-1(15),4,8,11,13-pentaen-12-ol, CHEBI:2827, 2-Oxabicyclo[9.3.1]pentadeca-1(15),4,8,11,13-pentaen-12-ol, 4,8-dimethyl-, (4E,8E)-, DTXSID201136727, (3E,7E)-4,8-dimethyl-10-oxabicyclo[9.3.1]pentadeca-1(14),3,7,11(15),12-pentaen-14-ol, Q27105840 |
|---|---|
| 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 | C1CCCCC2CCCC(CCCC1)C2 |
| Np Classifier Class | Meromonoterpenoids |
| Deep Smiles | C/C=CCcccOC/C=C/CC%12)))/C))))ccc6O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC2CCCC(C2)OCCC1 |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 330.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4E,8E)-4,8-dimethyl-2-oxabicyclo[9.3.1]pentadeca-1(15),4,8,11,13-pentaen-12-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H20O2 |
| Scaffold Graph Node Bond Level | C1=CCOc2cccc(c2)CC=CCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BSXTWYDVYNXVHH-YKNDAMCPSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.375 |
| Logs | -4.022 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.769 |
| Synonyms | arnebinol |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, cO, cOC |
| Compound Name | (4E,8E)-4,8-dimethyl-2-oxabicyclo[9.3.1]pentadeca-1(15),4,8,11,13-pentaen-12-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 244.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.7498374666666665 |
| Inchi | InChI=1S/C16H20O2/c1-12-4-3-5-13(2)11-18-15-8-9-16(17)14(10-15)7-6-12/h5-6,8-10,17H,3-4,7,11H2,1-2H3/b12-6+,13-5+ |
| Smiles | C/C/1=C\CC2=C(C=CC(=C2)OC/C(=C/CC1)/C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Coccifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rhizomnium Magnifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all