6-[6-methoxy-7-methyl-3-oxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
PubChem CID: 74603484
Connections displayed (default: 10).
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| Topological Polar Surface Area | 172.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[6-methoxy-7-methyl-3-oxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C23H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PXWZKGRCFSHAMN-UHFFFAOYSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -2.853 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.692 |
| Compound Name | 6-[6-methoxy-7-methyl-3-oxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 482.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.897176635294118 |
| Inchi | InChI=1S/C23H30O11/c1-10(5-7-15(25)26)4-6-12-20(31-3)11(2)13-9-32-22(30)16(13)21(12)34-23-19(29)18(28)17(27)14(8-24)33-23/h4,14,17-19,23-24,27-29H,5-9H2,1-3H3,(H,25,26) |
| Smiles | CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)O)OC3C(C(C(C(O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Source_db:cmaup_ingredients