[8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID: 5318024
Connections displayed (default: 10).
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| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 901.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl] (9Z,12Z)-octadeca-9,12-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 9.6 |
| Molecular Formula | C36H52O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVMVIRXXMJIEDQ-XVTLYKPTSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -2.904 |
| Rotatable Bond Count | 21.0 |
| Logd | 4.985 |
| Compound Name | [8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl] (9Z,12Z)-octadeca-9,12-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.376 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 580.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.215011485714285 |
| Inchi | InChI=1S/C36H52O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(39)41-33-25-32(40-5)30-22-23-36(4,26-29(38)24-28(2)3)42-35(30)31(33)27-37/h10-11,13-14,24-25,27H,6-9,12,15-23,26H2,1-5H3/b11-10-,14-13- |
| Smiles | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC1=C(C2=C(CCC(O2)(C)CC(=O)C=C(C)C)C(=C1)OC)C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients