2H-1-Benzopyran-2-one, 6-[(1R,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-7-methoxy-
PubChem CID: 51534031
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| Compound Synonyms | 2H-1-Benzopyran-2-one, 6-[(1R,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-7-methoxy-, 425370-70-3, HY-N10856, DA-60132, CS-0637245, 6-[(1R,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-7-methoxychromen-2-one |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 6-[(1R,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C16H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GIRZZQJILPTTEK-CABCVRRESA-N |
| Fcsp3 | 0.4375 |
| Logs | -2.247 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.3 |
| Compound Name | 2H-1-Benzopyran-2-one, 6-[(1R,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-7-methoxy- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 308.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.247709636363636 |
| Inchi | InChI=1S/C16H20O6/c1-16(2,19)15(18)14(21-4)10-7-9-5-6-13(17)22-11(9)8-12(10)20-3/h5-8,14-15,18-19H,1-4H3/t14-,15+/m1/s1 |
| Smiles | CC(C)([C@H]([C@@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)OC)O)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