[(1R,2S)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] (E)-2-methylbut-2-enoate
PubChem CID: 5318740
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| Compound Synonyms | SCHEMBL6361022 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 622.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,2S)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BAHUBXAYVOCLNA-ZRKIHGRPSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.8 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.82 |
| Compound Name | [(1R,2S)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.256685074074075 |
| Inchi | InChI=1S/C20H24O7/c1-6-11(2)19(23)27-17(18(22)20(3,4)24)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3/b11-6+/t17-,18+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)[C@@H](C(C)(C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients