(2R)-1-(5-Methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecan-2-yl acetate
PubChem CID: 46191017
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| Compound Synonyms | CHEMBL4472618, BDBM50531314, (2R)-1-(5-Methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecan-2-yl acetate, [(1R)-1-[(5-methoxy-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methyl]dodecyl] acetate |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 559.0 |
| 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)tridecan-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C22H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JIUGZSYPFREDLG-HXUWFJFHSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -6.975 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.247 |
| Compound Name | (2R)-1-(5-Methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecan-2-yl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9893558 |
| Inchi | InChI=1S/C22H34O5/c1-4-5-6-7-8-9-10-11-12-13-20(27-17(2)23)15-18-14-19(24)16-21(26-3)22(18)25/h14,16,20H,4-13,15H2,1-3H3/t20-/m1/s1 |
| Smiles | CCCCCCCCCCC[C@H](CC1=CC(=O)C=C(C1=O)OC)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Verbena Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients