7-[(2R)-2,3-dihydroxy-3-methylbutoxy]-8-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]chromen-2-one
PubChem CID: 162670530
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| Compound Synonyms | CHEMBL4790779 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 7-[(2R)-2,3-dihydroxy-3-methylbutoxy]-8-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C20H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BJNDGBAKJUYOFJ-JKSUJKDBSA-N |
| Fcsp3 | 0.55 |
| Logs | -2.555 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.463 |
| Compound Name | 7-[(2R)-2,3-dihydroxy-3-methylbutoxy]-8-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]chromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7053834740740745 |
| Inchi | InChI=1S/C20H28O7/c1-19(2,24)16(22)11-26-14-8-6-12-7-9-17(23)27-18(12)13(14)10-15(21)20(3,4)25-5/h6-9,15-16,21-22,24H,10-11H2,1-5H3/t15-,16+/m0/s1 |
| Smiles | CC(C)([C@H](CC1=C(C=CC2=C1OC(=O)C=C2)OC[C@H](C(C)(C)O)O)O)OC |
| 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