2-{5,8-Dimethyl-2,6-dioxatricyclo[6.4.0.0^{1,5}]dodec-3-en-11-yl}propan-2-yl acetate
PubChem CID: 315114
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (-)-Phytuberin, (3aR,5aS,8R,9aR)-5,5a,6,7,8,9-Hexahydro-a,a,3a,5a-tetramethyl-3aH-furo[3,2-c]isobenzofuran-8-methanol acetate, C17H26O4, NSC238171, NSC-238171, 2-{5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0^{1,5}]dodec-3-en-11-yl}propan-2-yl acetate |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Description | Phytoalexin of potato tubers infected with Erwinia carotovora. Phytuberin is found in potato. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| 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-yl acetate |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 2.3 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C17H26O4 |
| Inchi Key | YARAJYKHRCCDLG-UHFFFAOYSA-N |
| Rotatable Bond Count | 3.0 |
| Synonyms | (-)-Phytuberin, (3aR,5aS,8R,9aR)-5,5a,6,7,8,9-Hexahydro-a,a,3a,5a-tetramethyl-3aH-furo[3,2-c]isobenzofuran-8-methanol acetate, Phytuberin, (3AR,5as,8R,9ar)-5,5a,6,7,8,9-hexahydro-a,a,3a,5a-tetramethyl-3ah-furo[3,2-c]isobenzofuran-8-methanol acetate, 2-{5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0¹,⁵]dodec-3-en-11-yl}propan-2-yl acetic acid |
| Compound Name | 2-{5,8-Dimethyl-2,6-dioxatricyclo[6.4.0.0^{1,5}]dodec-3-en-11-yl}propan-2-yl acetate |
| Kingdom | Organic compounds |
| Exact Mass | 294.183 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 294.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 294.4 |
| 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/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3 |
| Smiles | CC(=O)OC(C)(C)C1CCC2(COC3(C2(C1)OC=C3)C)C |
| 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