4-Methylene-5-oxovatodiolide
PubChem CID: 24970922
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| Compound Synonyms | 4-Methylene-5-oxovatodiolide, CHEMBL513190 |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,3E,5R,9S)-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,13,17-trione |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | APHXKGJLXYAQHZ-XLJJWPCRSA-N |
| Fcsp3 | 0.45 |
| Logs | -3.844 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.573 |
| Compound Name | 4-Methylene-5-oxovatodiolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.506324200000001 |
| Inchi | InChI=1S/C20H22O5/c1-11-8-15-10-14(20(23)24-15)5-7-17(21)12(2)4-6-16-13(3)19(22)25-18(16)9-11/h9-10,15-16,18H,2-8H2,1H3/b11-9+/t15-,16-,18+/m0/s1 |
| Smiles | C/C/1=C\[C@@H]2[C@@H](CCC(=C)C(=O)CCC3=C[C@H](C1)OC3=O)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anisomeles Indica (Plant) Rel Props:Source_db:cmaup_ingredients