5-(6-Hydroxy-2-benzofuranyl)-4-((2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl)-1,3-benzenediol
PubChem CID: 10599507
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| Compound Synonyms | 329319-21-3, 5-(6-Hydroxy-2-benzofuranyl)-4-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-1,3-benzenediol, 5-(6-hydroxy-1-benzofuran-2-yl)-4-((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol, 5-(6-hydroxy-1-benzofuran-2-yl)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,3-diol, 5-(6-Hydroxy-2-benzofuranyl)-4-((2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl)-1,3-benzenediol, DTXSID401115959 |
|---|---|
| Topological Polar Surface Area | 73.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(6-hydroxy-1-benzofuran-2-yl)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 8.6 |
| Molecular Formula | C29H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUFBSQFJPYHMTK-SICDNOCMSA-N |
| Fcsp3 | 0.3103448275862069 |
| Logs | -3.78 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.814 |
| Compound Name | 5-(6-Hydroxy-2-benzofuranyl)-4-((2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl)-1,3-benzenediol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 446.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.744003036363638 |
| Inchi | InChI=1S/C29H34O4/c1-19(2)7-5-8-20(3)9-6-10-21(4)11-14-25-26(16-24(31)17-27(25)32)29-15-22-12-13-23(30)18-28(22)33-29/h7,9,11-13,15-18,30-32H,5-6,8,10,14H2,1-4H3/b20-9+,21-11+ |
| Smiles | CC(=CCC/C(=C/CC/C(=C/CC1=C(C=C(C=C1O)O)C2=CC3=C(O2)C=C(C=C3)O)/C)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients