2,3-Dihydroxy-5-methyl-3-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid
PubChem CID: 10254301
Connections displayed (default: 10).
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| Topological Polar Surface Area | 203.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-dihydroxy-5-methyl-3-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C21H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RNPNWXZHTQBCSB-UHFFFAOYSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -1.79 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.516 |
| Compound Name | 2,3-Dihydroxy-5-methyl-3-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 474.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7428912545454553 |
| Inchi | InChI=1S/C21H30O12/c1-10(2)7-21(30,17(26)18(27)28)20(29)31-9-11-3-5-12(6-4-11)32-19-16(25)15(24)14(23)13(8-22)33-19/h3-6,10,13-17,19,22-26,30H,7-9H2,1-2H3,(H,27,28) |
| Smiles | CC(C)CC(C(C(=O)O)O)(C(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dactylorhiza Viridis (Plant) Rel Props:Source_db:cmaup_ingredients