methyl 2-[5-hydroxy-3-[(E)-2-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate
PubChem CID: 25214691
Connections displayed (default: 10).
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl 2-[5-hydroxy-3-[(E)-2-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C25H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWNBWXAITUWZFQ-IVEHAFNCSA-N |
| Fcsp3 | 0.64 |
| Logs | -2.023 |
| Rotatable Bond Count | 9.0 |
| Logd | -1.305 |
| Compound Name | methyl 2-[5-hydroxy-3-[(E)-2-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 512.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6731557333333353 |
| Inchi | InChI=1S/C25H36O11/c1-24(2,32)17-6-8-25(3,36-17)7-5-13-9-15(27)10-14(11-18(28)33-4)22(13)35-23-21(31)20(30)19(29)16(12-26)34-23/h5,7,9-10,16-17,19-21,23,26-27,29-32H,6,8,11-12H2,1-4H3/b7-5+/t16-,17+,19-,20+,21-,23+,25-/m1/s1 |
| Smiles | C[C@]1(CC[C@H](O1)C(C)(C)O)/C=C/C2=CC(=CC(=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CC(=O)OC)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients