(+)-(3R)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol
PubChem CID: 49831756
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| Compound Synonyms | CHEBI:70689, (+)-(3R)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol, CHEMBL1269829, Q27139020, (3r)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6e)-6hepten-3-ol, 4-[(3R,6E)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-en-1-yl]benzene-1,2-diol |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 349.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[(E,3R)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-enyl]benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C19H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RECNHCLFPNYLCU-BCMPFUBYSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -3.341 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.119 |
| Compound Name | (+)-(3R)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.113549156521739 |
| Inchi | InChI=1S/C19H22O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h1,3,5-6,8-10,12-13,16,20-23H,2,4,7,11H2/b3-1+/t16-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/CC[C@H](CCC2=CC(=C(C=C2)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all