[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(3-methylbut-2-enyl)-5-(2-methylpropanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylpropanoate
PubChem CID: 5317014
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| Compound Synonyms | Erectquione B, [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(3-methylbut-2-enyl)-5-(2-methylpropanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylpropanoate, Eerectquione B, CHEBI:229108 |
|---|---|
| Topological Polar Surface Area | 86.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(3-methylbut-2-enyl)-5-(2-methylpropanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C29H40O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLCTZEXRKYOVJM-KGENOOAVSA-N |
| Fcsp3 | 0.5172413793103449 |
| Logs | -4.288 |
| Rotatable Bond Count | 13.0 |
| Logd | 5.867 |
| Compound Name | [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(3-methylbut-2-enyl)-5-(2-methylpropanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 484.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.881824600000002 |
| Inchi | InChI=1S/C29H40O6/c1-17(2)11-10-12-21(9)14-16-23-24(30)22(15-13-18(3)4)26(34-28(32)19(5)6)25(31)27(23)35-29(33)20(7)8/h11,13-14,19-20H,10,12,15-16H2,1-9H3/b21-14+ |
| Smiles | CC(C)C(=O)OC1=C(C(=O)C(=C(C1=O)OC(=O)C(C)C)C/C=C(\C)/CCC=C(C)C)CC=C(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Erectum (Plant) Rel Props:Source_db:cmaup_ingredients