[(1R,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 3-methylbutanoate
PubChem CID: 51534027
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C20H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GMMHQFAVUZIMEL-MOPGFXCFSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.601 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.912 |
| Compound Name | [(1R,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2409842740740746 |
| Inchi | InChI=1S/C20H26O7/c1-11(2)8-17(22)27-19(20(3,4)24)18(23)13-9-12-6-7-16(21)26-14(12)10-15(13)25-5/h6-7,9-11,18-19,23-24H,8H2,1-5H3/t18-,19+/m1/s1 |
| Smiles | CC(C)CC(=O)O[C@@H]([C@@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)C(C)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients