[(1R,3E,6E,8R,9R)-7,8-diformyl-3-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-3,6-dien-1-yl] acetate
PubChem CID: 162851517
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| Topological Polar Surface Area | 60.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,3E,6E,8R,9R)-7,8-diformyl-3-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-3,6-dien-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C22H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BRAYWWGCSCTEOS-BXEWSYJJSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -3.819 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.675 |
| Compound Name | [(1R,3E,6E,8R,9R)-7,8-diformyl-3-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-3,6-dien-1-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 360.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.2182628 |
| Inchi | InChI=1S/C22H32O4/c1-15(2)8-6-10-17(4)22-20(14-24)19(13-23)11-7-9-16(3)12-21(22)26-18(5)25/h8-9,11,13-14,17,20-22H,6-7,10,12H2,1-5H3/b16-9+,19-11-/t17-,20+,21-,22-/m1/s1 |
| Smiles | C/C/1=C\C/C=C(\[C@@H]([C@H]([C@@H](C1)OC(=O)C)[C@H](C)CCC=C(C)C)C=O)/C=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erysimum Crepidifolium (Plant) Rel Props:Source_db:cmaup_ingredients