[(2S,3S,4R,5R,6R)-5-acetyloxy-6-hydroxy-4-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (Z)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID: 162981040
Connections displayed (default: 10).
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 839.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3S,4R,5R,6R)-5-acetyloxy-6-hydroxy-4-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (Z)-3-(4-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C28H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ODLWVJASYLYINB-QKYYURIVSA-N |
| Fcsp3 | 0.3214285714285714 |
| Logs | -4.756 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.607 |
| Compound Name | [(2S,3S,4R,5R,6R)-5-acetyloxy-6-hydroxy-4-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (Z)-3-(4-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 526.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.902419810526317 |
| Inchi | InChI=1S/C28H30O10/c1-17-25(37-23(30)15-9-19-5-11-21(33-3)12-6-19)26(27(28(32)35-17)36-18(2)29)38-24(31)16-10-20-7-13-22(34-4)14-8-20/h5-17,25-28,32H,1-4H3/b15-9-,16-10-/t17-,25-,26+,27+,28+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)OC(=O)C)OC(=O)/C=C\C2=CC=C(C=C2)OC)OC(=O)/C=C\C3=CC=C(C=C3)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients