(3R,5R)-1,7-Bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-ylacetate
PubChem CID: 54577120
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| Compound Synonyms | 1269839-25-9, CHEMBL1824574, DTXSID201144827, (3R,5R)-1,7-Bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-ylacetate, (3r,5r)-3-acetoxy-5-hydroxy-1,7-bis(3,4-dihydroxyphenyl)heptane, (3R,5R)-1,7-Bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-yl acetate, 4,4a(2)-[(3R,5R)-3-(Acetyloxy)-5-hydroxy-1,7-heptanediyl]bis[1,2-benzenediol] |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | O42713, n.a. |
| Iupac Name | [(3R,5R)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C21H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPQAWINMKZEZOZ-IAGOWNOFSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -2.73 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.216 |
| Compound Name | (3R,5R)-1,7-Bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-ylacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8897212571428583 |
| Inchi | InChI=1S/C21H26O7/c1-13(22)28-17(7-3-15-5-9-19(25)21(27)11-15)12-16(23)6-2-14-4-8-18(24)20(26)10-14/h4-5,8-11,16-17,23-27H,2-3,6-7,12H2,1H3/t16-,17-/m1/s1 |
| Smiles | CC(=O)O[C@H](CCC1=CC(=C(C=C1)O)O)C[C@@H](CCC2=CC(=C(C=C2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all