Sesquirosefuran
PubChem CID: 5366078
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| Compound Synonyms | Sesquirosefuran, Sesquirose furan, 39007-93-7, 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylfuran, CKUQXDUZAWSPOV-MDWZMJQESA-N, DTXSID401316650, AKOS015906767, Q67880092, 2-[(2E)-3,7-Dimethyl-2,6-octadienyl]-3-methylfuran, 2-[(2E)-3,7-Dimethyl-2,6-octadienyl]-3-methylfuran # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 13.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | C/C=CCcoccc5C))))))))/CCC=CC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 259.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylfuran |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKUQXDUZAWSPOV-MDWZMJQESA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4666666666666667 |
| Logs | -5.213 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.762 |
| Synonyms | sesquirose furan |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, coc |
| Compound Name | Sesquirosefuran |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.3520579999999995 |
| Inchi | InChI=1S/C15H22O/c1-12(2)6-5-7-13(3)8-9-15-14(4)10-11-16-15/h6,8,10-11H,5,7,9H2,1-4H3/b13-8+ |
| Smiles | CC1=C(OC=C1)C/C=C(\C)/CCC=C(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Perriniana (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Marsilea Quadrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1553637