methyl (2E,3E,5E)-6-[3-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-4-(3-methylbut-2-enoxy)phenyl]-3-(hydroxymethyl)-2-(methoxymethylidene)hexa-3,5-dienoate
PubChem CID: 100950786
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| Topological Polar Surface Area | 86.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (2E,3E,5E)-6-[3-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-4-(3-methylbut-2-enoxy)phenyl]-3-(hydroxymethyl)-2-(methoxymethylidene)hexa-3,5-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C26H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RDXUXGNXNWVHNI-OKYDWORPSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -5.113 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.545 |
| Compound Name | methyl (2E,3E,5E)-6-[3-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-4-(3-methylbut-2-enoxy)phenyl]-3-(hydroxymethyl)-2-(methoxymethylidene)hexa-3,5-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.718961654545456 |
| Inchi | InChI=1S/C26H34O7/c1-18(2)12-13-31-22-11-10-19(14-23(22)32-17-24-26(3,4)33-24)8-7-9-20(15-27)21(16-29-5)25(28)30-6/h7-12,14,16,24,27H,13,15,17H2,1-6H3/b8-7+,20-9-,21-16+/t24-/m0/s1 |
| Smiles | CC(=CCOC1=C(C=C(C=C1)/C=C/C=C(/CO)\C(=C/OC)\C(=O)OC)OC[C@H]2C(O2)(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients