2-[2-oxo-2-[[(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl]oxy]ethoxy]acetic acid
PubChem CID: 24853602
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| Compound Synonyms | CHEMBL258232 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 818.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[2-oxo-2-[[(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl]oxy]ethoxy]acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C30H46O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WAGIIXLZRNZTQB-VOKYQHOCSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -5.276 |
| Rotatable Bond Count | 18.0 |
| Logd | 2.735 |
| Compound Name | 2-[2-oxo-2-[[(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl]oxy]ethoxy]acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.319 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 534.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.578678000000002 |
| Inchi | InChI=1S/C30H46O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-25-20-26(36-28(34)23-35-22-27(32)33)21-30(37-25)19-18-29(38-30)16-14-24(31)15-17-29/h14-17,25-26H,2-13,18-23H2,1H3,(H,32,33)/t25-,26-,30-/m1/s1 |
| Smiles | CCCCCCCCCCCCC[C@@H]1C[C@H](C[C@@]2(O1)CCC3(O2)C=CC(=O)C=C3)OC(=O)COCC(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Aculeatum (Plant) Rel Props:Source_db:npass_chem_all