3-[(3,4-Dihydroxyphenyl)-hydroxymethylidene]-8,8-dimethyl-5-(3-methylbut-2-enyl)-7-prop-1-en-2-ylbicyclo[3.3.2]decane-2,4,9-trione
PubChem CID: 72763153
Connections displayed (default: 10).
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 934.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-8,8-dimethyl-5-(3-methylbut-2-enyl)-7-prop-1-en-2-ylbicyclo[3.3.2]decane-2,4,9-trione |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C27H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HQGFSELXWVEXPM-UHFFFAOYSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.325 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.221 |
| Compound Name | 3-[(3,4-Dihydroxyphenyl)-hydroxymethylidene]-8,8-dimethyl-5-(3-methylbut-2-enyl)-7-prop-1-en-2-ylbicyclo[3.3.2]decane-2,4,9-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.833436854545456 |
| Inchi | InChI=1S/C27H32O6/c1-14(2)9-10-27-12-17(15(3)4)26(5,6)22(20(30)13-27)24(32)21(25(27)33)23(31)16-7-8-18(28)19(29)11-16/h7-9,11,17,22,28-29,31H,3,10,12-13H2,1-2,4-6H3 |
| Smiles | CC(=CCC12CC(C(C(C(=O)C1)C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C2=O)(C)C)C(=C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Xanthochymus (Plant) Rel Props:Source_db:cmaup_ingredients