(+)-(3R)-3-acetoxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene
PubChem CID: 49831947
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| Compound Synonyms | CHEBI:70695, (+)-(3R)-3-acetoxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene, CHEMBL1270051, Q27139026, (3r)-3-acetoxy-1-(3,4-dihydroxyphenyl)-7-(4hydroxyphenyl)-(6e)-6-heptene, (3R,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-6-en-3-yl acetate |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(E,3R)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-6-en-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C21H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QSIWSPJKOPVWIU-NLJSWGTCSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.286 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.502 |
| Compound Name | (+)-(3R)-3-acetoxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.563030061538461 |
| Inchi | InChI=1S/C21H24O5/c1-15(22)26-19(12-8-17-9-13-20(24)21(25)14-17)5-3-2-4-16-6-10-18(23)11-7-16/h2,4,6-7,9-11,13-14,19,23-25H,3,5,8,12H2,1H3/b4-2+/t19-/m1/s1 |
| Smiles | CC(=O)O[C@H](CC/C=C/C1=CC=C(C=C1)O)CCC2=CC(=C(C=C2)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