(2S)-2-Hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-YL]oxy}propyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 6711430
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| Compound Synonyms | 114420-66-5, NCI60_008362, (2S)-2-HYDROXY-3-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PROPYL (2E)-3-(4-HYDROXYPHENYL)PROP-2-ENOATE |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S)-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C18H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PADHSFRQMFRWLS-VDDDUTQTSA-N |
| Fcsp3 | 0.5 |
| Logs | -0.837 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.29 |
| Compound Name | (2S)-2-Hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-YL]oxy}propyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 400.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.2254274285714286 |
| Inchi | InChI=1S/C18H24O10/c19-7-13-15(23)16(24)17(25)18(28-13)27-9-12(21)8-26-14(22)6-3-10-1-4-11(20)5-2-10/h1-6,12-13,15-21,23-25H,7-9H2/t12-,13?,15?,16?,17?,18?/m1/s1 |
| Smiles | C1=CC(=CC=C1C=CC(=O)OC[C@H](COC2C(C(C(C(O2)CO)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lilium Lancifolium (Plant) Rel Props:Source_db:cmaup_ingredients