Octahydro-2,5,5,8a-tetramethyl-7H-1-benzopyran-7-one
PubChem CID: 539850
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Octahydro-2,5,5,8a-tetramethyl-7H-1-benzopyran-7-one, 5835-18-7, Tetrahydro-3-oxoedulan, 2,5,5,8a-tetramethyl-2,3,4,4a,6,8-hexahydrochromen-7-one, 1,3,7,7-Tetramethyl-9-oxo-2-oxabicyclo[4.4.0]decane, 7H-1-Benzopyran-7-one, octahydro-2,5,5,8a-tetramethyl-, DTXSID90337195, CHEBI:174073, VXIZSNZJQJVFMK-UHFFFAOYSA-N, Hexahydro-2,5,5,8a-tetramethyl-7-chromanone, 2,5,5,8a-Tetramethyloctahydro-7H-chromen-7-one #, 1,3,7,7-Tetramethyl-2-oxabicyclo[4.4.0]decan-9-one, 2,5,5,8a-tetramethyl-octahydro-2H-1-benzopyran-7-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | O=CCCC)C)CCC6)C)OCCC6))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzopyrans |
| Description | Constituent of dried kukoshi berries (Lycium chinense) and tobacco oil. Octahydro-2,5,5,8a-tetramethyl-7H-1-benzopyran-7-one is found in fruits. |
| Scaffold Graph Node Level | OC1CCC2CCCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 282.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5,5,8a-tetramethyl-2,3,4,4a,6,8-hexahydrochromen-7-one |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H22O2 |
| Scaffold Graph Node Bond Level | O=C1CCC2CCCOC2C1 |
| Inchi Key | VXIZSNZJQJVFMK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1,3,7,7-Tetramethyl-2-oxabicyclo[4.4.0]decan-9-one, Hexahydro-2,5,5,8a-tetramethyl-7-chromanone, Tetrahydro-3-oxoedulan, tetrahydro-3-Oxoedulan, 1,3,7,7-tetramethyl-2-oxabicyclo- [4.4.0] decan-9-one |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, COC |
| Compound Name | Octahydro-2,5,5,8a-tetramethyl-7H-1-benzopyran-7-one |
| Kingdom | Organic compounds |
| Exact Mass | 210.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 210.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H22O2/c1-9-5-6-11-12(2,3)7-10(14)8-13(11,4)15-9/h9,11H,5-8H2,1-4H3 |
| Smiles | CC1CCC2C(CC(=O)CC2(O1)C)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzopyrans |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493