5,7-Dihydroxy-2-(1-hydroxy-4,4-dimethoxycyclohexyl)chromen-4-one
PubChem CID: 16655220
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| Compound Synonyms | SCHEMBL1221127 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 515.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-2-(1-hydroxy-4,4-dimethoxycyclohexyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C17H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZCBYBXRTTQDNBP-UHFFFAOYSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -2.399 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.511 |
| Compound Name | 5,7-Dihydroxy-2-(1-hydroxy-4,4-dimethoxycyclohexyl)chromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 336.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3317413333333334 |
| Inchi | InChI=1S/C17H20O7/c1-22-17(23-2)5-3-16(21,4-6-17)14-9-12(20)15-11(19)7-10(18)8-13(15)24-14/h7-9,18-19,21H,3-6H2,1-2H3 |
| Smiles | COC1(CCC(CC1)(C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Oleoides (Plant) Rel Props:Source_db:cmaup_ingredients