(5r)-5-Hydroxy-1-(3,4-dihydroxy phenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-heptanone
PubChem CID: 129851377
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| Compound Synonyms | (5r)-5-hydroxy-1-(3,4-dihydroxy phenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-heptanone |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 429.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5R)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKZSLTBRRQHKHZ-MRXNPFEDSA-N |
| Fcsp3 | 0.35 |
| Logs | -2.523 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.571 |
| Compound Name | (5r)-5-Hydroxy-1-(3,4-dihydroxy phenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-heptanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.315155661538461 |
| Inchi | InChI=1S/C20H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h4-5,8-11,16,22-25H,2-3,6-7,12H2,1H3/t16-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)CC[C@H](CC(=O)CCC2=CC(=C(C=C2)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients