4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
PubChem CID: 155527709
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| Compound Synonyms | CHEMBL4460420 |
|---|---|
| Topological Polar Surface Area | 98.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 622.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C21H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QQBIYLZMQNGLFM-OAHLLOKOSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.437 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.727 |
| Compound Name | 4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9991506285714293 |
| Inchi | InChI=1S/C21H24O7/c1-12(2)7-9-26-20-18-14(8-10-25-18)17(27-11-15(22)21(3,4)24)13-5-6-16(23)28-19(13)20/h5-8,10,15,22,24H,9,11H2,1-4H3/t15-/m1/s1 |
| Smiles | CC(=CCOC1=C2C(=C(C3=C1OC(=O)C=C3)OC[C@H](C(C)(C)O)O)C=CO2)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients