[(2R,3R,4R,5S,6S)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID: 11428560
Connections displayed (default: 10).
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,4R,5S,6S)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C18H22O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CGTSPIFRZLFPQQ-JPTGQVTKSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.679 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.575 |
| Compound Name | [(2R,3R,4R,5S,6S)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5195384307692312 |
| Inchi | InChI=1S/C18H22O8/c1-10-15(21)16(25-11(2)19)17(18(22)24-10)26-14(20)9-6-12-4-7-13(23-3)8-5-12/h4-10,15-18,21-22H,1-3H3/b9-6+/t10-,15-,16+,17+,18+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)OC(=O)/C=C/C2=CC=C(C=C2)OC)OC(=O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scrophularia Ningpoensis (Plant) Rel Props:Source_db:cmaup_ingredients