7-[(2R)-2,3-dihydroxy-3-methylbutoxy]-8-[(2S)-2,3-dihydroxy-3-methylbutyl]chromen-2-one
PubChem CID: 162650628
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| Compound Synonyms | CHEMBL4747840 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 7-[(2R)-2,3-dihydroxy-3-methylbutoxy]-8-[(2S)-2,3-dihydroxy-3-methylbutyl]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C19H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QAZJOPSQWVFURE-LSDHHAIUSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -2.556 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.664 |
| Compound Name | 7-[(2R)-2,3-dihydroxy-3-methylbutoxy]-8-[(2S)-2,3-dihydroxy-3-methylbutyl]chromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3547573846153846 |
| Inchi | InChI=1S/C19H26O7/c1-18(2,23)14(20)9-12-13(25-10-15(21)19(3,4)24)7-5-11-6-8-16(22)26-17(11)12/h5-8,14-15,20-21,23-24H,9-10H2,1-4H3/t14-,15+/m0/s1 |
| Smiles | CC(C)([C@H](CC1=C(C=CC2=C1OC(=O)C=C2)OC[C@H](C(C)(C)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients