[2-[(2E,7E)-9-(6-acetyloxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-4,6-dioxonona-2,7-dienyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
PubChem CID: 9897871
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| Topological Polar Surface Area | 169.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | STEBXSCCMKRNFN-NZCDHXEHSA-N |
| Rotatable Bond Count | 17.0 |
| Synonyms | 2,2-Dimethyl-n-hexanal, 2,2-Dimethylhexanal, (5E)-7-(6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)hept-5-ene-2,4-dione, 2-[(2E,7E)-9-[6-(acetyloxy)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4,6-dioxonona-2,7-dien-1-yl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl acetic acid |
| Heavy Atom Count | 71.0 |
| Compound Name | [2-[(2E,7E)-9-(6-acetyloxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-4,6-dioxonona-2,7-dienyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate, (E)-7-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)hept-5-ene-2,4-dione |
| Kingdom | Organic compounds |
| Description | 2,2-dimethylhexanal can be found in roselle and soy bean, which makes 2,2-dimethylhexanal a potential biomarker for the consumption of these food products. |
| Exact Mass | 974.518 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 974.518 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 975.2 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 2.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-[(2E,7E)-9-(6-acetyloxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-4,6-dioxonona-2,7-dienyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate, (E)-7-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)hept-5-ene-2,4-dione |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 3.0 |
| Class | Benzopyrans |
| Inchi | InChI=1S/C39H48O8.C20H26O4/c1-22-24(3)36-32(26(5)34(22)44-28(7)40)15-19-38(9,46-36)17-11-13-30(42)21-31(43)14-12-18-39(10)20-16-33-27(6)35(45-29(8)41)23(2)25(4)37(33)47-39, 1-12(21)11-16(22)7-6-9-20(5)10-8-17-15(4)18(23)13(2)14(3)19(17)24-20/h11-14H,15-21H2,1-10H3, 6-7,23H,8-11H2,1-5H3/b13-11+,14-12+, 7-6+ |
| Smiles | CC1=C(C2=C(C(=C1O)C)CCC(O2)(C/C=C/C(=O)CC(=O)C)C)C.CC1=C(C(=C(C2=C1OC(CC2)(C/C=C/C(=O)CC(=O)/C=C/CC3(OC4=C(C(=C(C(=C4C)C)OC(=O)C)C)CC3)C)C)C)OC(=O)C)C |
| Superclass | Organoheterocyclic compounds |
| Defined Bond Stereocenter Count | 3.0 |
| Subclass | 1-benzopyrans |
| Taxonomy Direct Parent | 1-benzopyrans |
| Molecular Formula | C59H74O12 |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hibiscus Sabdariffa (Plant) Rel Props:Source_db:fooddb_chem_all