2,5-Cyclohexadiene-1,4-dione, 2-(4-((1S)-1-(acetyloxy)-4-methyl-3-pentenyl)-2-furanyl)-
PubChem CID: 157628
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| Compound Synonyms | 80348-64-7, 2,5-Cyclohexadiene-1,4-dione, 2-(4-((1S)-1-(acetyloxy)-4-methyl-3-pentenyl)-2-furanyl)-, DTXSID801001178, 1-[5-(3,6-Dioxocyclohexa-1,4-dien-1-yl)furan-3-yl]-4-methylpent-3-en-1-yl acetate |
|---|---|
| Topological Polar Surface Area | 73.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(1S)-1-[5-(3,6-dioxocyclohexa-1,4-dien-1-yl)furan-3-yl]-4-methylpent-3-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C18H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KUMRDPIXRZXXRO-KRWDZBQOSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -4.373 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.639 |
| Compound Name | 2,5-Cyclohexadiene-1,4-dione, 2-(4-((1S)-1-(acetyloxy)-4-methyl-3-pentenyl)-2-furanyl)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 314.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0972589652173923 |
| Inchi | InChI=1S/C18H18O5/c1-11(2)4-7-17(23-12(3)19)13-8-18(22-10-13)15-9-14(20)5-6-16(15)21/h4-6,8-10,17H,7H2,1-3H3/t17-/m0/s1 |
| Smiles | CC(=CC[C@@H](C1=COC(=C1)C2=CC(=O)C=CC2=O)OC(=O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Usambarensis (Plant) Rel Props:Source_db:cmaup_ingredients