coumaroyl(3-OMe)(-2)a-Rha3Ac
PubChem CID: 5315957
Connections displayed (default: 10).
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| Topological Polar Surface Area | 132.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 549.0 |
| 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-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C18H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NIFRPWXJGCHSOO-LKPBJHKUSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -1.939 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.805 |
| Compound Name | coumaroyl(3-OMe)(-2)a-Rha3Ac |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 382.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.391907444444445 |
| Inchi | InChI=1S/C18H22O9/c1-9-15(22)16(26-10(2)19)17(18(23)25-9)27-14(21)7-5-11-4-6-12(20)13(8-11)24-3/h4-9,15-18,20,22-23H,1-3H3/b7-5+/t9-,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)O)OC)OC(=O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Scrophularia Ningpoensis (Plant) Rel Props:Source_db:cmaup_ingredients