[2,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-phenyl]-(2,4,6-trihydroxyphenyl)methanone
PubChem CID: 6479442
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| Compound Synonyms | Garciosaphenone A, [2,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-phenyl]-(2,4,6-trihydroxyphenyl)methanone, {2,6-Bis[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxyphenyl}(2,4,6-trihydroxyphenyl)methanone |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 843.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]-(2,4,6-trihydroxyphenyl)methanone |
| Prediction Hob | 0.0 |
| Xlogp | 9.6 |
| Molecular Formula | C33H42O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MGVGIZSDTSABCT-MSKUYSOUSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -2.566 |
| Rotatable Bond Count | 12.0 |
| Logd | 5.231 |
| Compound Name | [2,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-phenyl]-(2,4,6-trihydroxyphenyl)methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 534.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.64508890769231 |
| Inchi | InChI=1S/C33H42O6/c1-20(2)9-7-11-22(5)13-15-25-27(35)19-28(36)26(16-14-23(6)12-8-10-21(3)4)31(25)33(39)32-29(37)17-24(34)18-30(32)38/h9-10,13-14,17-19,34-38H,7-8,11-12,15-16H2,1-6H3/b22-13+,23-14+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C(=C(C=C1O)O)C/C=C(\C)/CCC=C(C)C)C(=O)C2=C(C=C(C=C2O)O)O)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients