5-((3R,5S)-3,5-Dihydroxy-7-(4-Hydroxyphenyl)Heptyl)-3-Methoxybenzene-1,2-Diol
PubChem CID: 53387512
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| Compound Synonyms | 5-((3R,5S)-3,5-Dihydroxy-7-(4-hydroxyphenyl)heptyl)-3-methoxybenzene-1,2-diol, 1269839-23-7, 5-[(3R,5S)-3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]-3-methoxybenzene-1,2-diol, CHEMBL1824569 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 384.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 5-[(3R,5S)-3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]-3-methoxybenzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SCVDDDBKWRBFKH-DLBZAZTESA-N |
| Fcsp3 | 0.4 |
| Logs | -3.126 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.292 |
| Compound Name | 5-((3R,5S)-3,5-Dihydroxy-7-(4-Hydroxyphenyl)Heptyl)-3-Methoxybenzene-1,2-Diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6489548615384617 |
| Inchi | InChI=1S/C20H26O6/c1-26-19-11-14(10-18(24)20(19)25)5-9-17(23)12-16(22)8-4-13-2-6-15(21)7-3-13/h2-3,6-7,10-11,16-17,21-25H,4-5,8-9,12H2,1H3/t16-,17+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)O)CC[C@H](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