2-(3a,5a-dimethyl-6,7,8,9-tetrahydro-5H-furo[2,3-i][2]benzofuran-8-yl)propan-2-ol
PubChem CID: 15601425
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| Topological Polar Surface Area | 38.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | ZOEXGOVAOFIZLY-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| Synonyms | Phytuberol |
| Heavy Atom Count | 18.0 |
| Compound Name | 2-(3a,5a-dimethyl-6,7,8,9-tetrahydro-5H-furo[2,3-i][2]benzofuran-8-yl)propan-2-ol |
| Kingdom | Organic compounds |
| Description | Phytuberol is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Phytuberol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Phytuberol can be found in potato, which makes phytuberol a potential biomarker for the consumption of this food product. |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3a,5a-dimethyl-6,7,8,9-tetrahydro-5H-furo[2,3-i][2]benzofuran-8-yl)propan-2-ol |
| Total Atom Stereocenter Count | 4.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Total Bond Stereocenter Count | 0.0 |
| Class | Prenol lipids |
| Inchi | InChI=1S/C15H24O3/c1-12(2,16)11-5-6-13(3)10-18-14(4)7-8-17-15(13,14)9-11/h7-8,11,16H,5-6,9-10H2,1-4H3 |
| Smiles | CC12CCC(CC13C(C=CO3)(OC2)C)C(C)(C)O |
| Xlogp | 1.8 |
| Superclass | Lipids and lipid-like molecules |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Sesquiterpenoids |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Molecular Formula | C15H24O3 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all