6-Hydroxy-5a-methyl-3,9-dimethylidenedecahydronaphtho[1,2-b]furan-2(3h)-one
PubChem CID: 98958
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| Compound Synonyms | 6-hydroxy-5a-methyl-3,9-dimethylidenedecahydronaphtho[1,2-b]furan-2(3h)-one, 29424-04-2, SESQUITERPENE LACTONE CP-2, DTXSID80950973, CHEBI:182854, DBA25453, NSC155623, NSC323249, NSC-323249, NCGC00385837-01, DS-002679, Naphtho[1,2-b]furan-2(3h)-one,decahydro-6-hydroxy-5a-methyl-3,9-bis(methylene)-, 6-hydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzouran-2-one, NCGC00385837-01_C15H20O3_6-Hydroxy-5a-methyl-3,9-bis(methylene)decahydronaphtho[1,2-b]furan-2(3H)-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Description | Reynosin belongs to eudesmanolides, secoeudesmanolides, and derivatives class of compounds. Those are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton. Reynosin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Reynosin can be found in sweet bay, which makes reynosin a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 2.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FKBUODICGDOIGB-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 0.0 |
| Synonyms | Reynosin, SESQUITERPENE LACTONE CP-2 |
| Compound Name | 6-Hydroxy-5a-methyl-3,9-dimethylidenedecahydronaphtho[1,2-b]furan-2(3h)-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -2.6647963999999997 |
| Inchi | InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3 |
| Smiles | CC12CCC3C(C1C(=C)CCC2O)OC(=O)C3=C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Eudesmanolides, secoeudesmanolides, and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all