(2R)-1-(5-Methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl acetate
PubChem CID: 46190943
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| Compound Synonyms | Ardisinone, (2R)-1-(5-Methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl acetate, (R)-1-(5-Methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl acetate, [(1R)-1-[(5-methoxy-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methyl]tetradecyl] acetate |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R)-1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C24H38O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CVZNKLNAHBTINT-JOCHJYFZSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -4.437 |
| Rotatable Bond Count | 17.0 |
| Logd | 4.175 |
| Compound Name | (2R)-1-(5-Methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 406.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.717990600000001 |
| Inchi | InChI=1S/C24H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29-19(2)25)17-20-16-21(26)18-23(28-3)24(20)27/h16,18,22H,4-15,17H2,1-3H3/t22-/m1/s1 |
| Smiles | CCCCCCCCCCCCC[C@H](CC1=CC(=O)C=C(C1=O)OC)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients