5-Ethenyltetrahydro-beta,5-dimethyl-alpha-(3-methyl-2-butenyl)-2-furanethanol
PubChem CID: 529918
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| Compound Synonyms | Davanol, 20482-12-6, 5-Ethenyltetrahydro-beta,5-dimethyl-alpha-(3-methyl-2-butenyl)-2-furanethanol, 2-Furanethanol, 5-ethenyltetrahydro-beta,5-dimethyl-alpha-(3-methyl-2-butenyl)-, DTXSID80942656, 2-(5-ethenyl-5-methyloxolan-2-yl)-6-methylhept-5-en-3-ol, Q67879824 |
|---|---|
| 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 | C1CCCC1 |
| Np Classifier Class | Farnesane sesquiterpenoids |
| Deep Smiles | C=CCC)CCCO5)CCCC=CC)C))))O))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Tetrahydrofurans |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 291.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(5-ethenyl-5-methyloxolan-2-yl)-6-methylhept-5-en-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O2 |
| Scaffold Graph Node Bond Level | C1CCOC1 |
| Inchi Key | XDDCIEBLDYBJNU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | davanol |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC=C(C)C, CO, COC |
| Compound Name | 5-Ethenyltetrahydro-beta,5-dimethyl-alpha-(3-methyl-2-butenyl)-2-furanethanol |
| 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 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O2/c1-6-15(5)10-9-14(17-15)12(4)13(16)8-7-11(2)3/h6-7,12-14,16H,1,8-10H2,2-5H3 |
| Smiles | CC(C1CCC(O1)(C)C=C)C(CC=C(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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FOUND_INto/from Artemisia Pallens (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042145