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 |
| Heavy Atom Count | 18.0 |
| 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. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| 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 |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 1.8 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H24O3 |
| Inchi Key | ZOEXGOVAOFIZLY-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| Synonyms | Phytuberol |
| 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 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| 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 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all