(2-Penta-1,3-diynoxyspiro[6-oxabicyclo[3.1.0]hex-2-ene-4,6'-oxane]-3'-yl) 3-methylbutanoate
PubChem CID: 5318915
Connections displayed (default: 10).
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| Compound Synonyms | AKOS040746974 |
|---|---|
| Topological Polar Surface Area | 57.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2-penta-1,3-diynoxyspiro[6-oxabicyclo[3.1.0]hex-2-ene-4,6'-oxane]-3'-yl) 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C19H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RYAXKMRZPSXCFZ-UHFFFAOYSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -4.844 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.719 |
| Compound Name | (2-Penta-1,3-diynoxyspiro[6-oxabicyclo[3.1.0]hex-2-ene-4,6'-oxane]-3'-yl) 3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.183756 |
| Inchi | InChI=1S/C19H22O5/c1-4-5-6-9-21-15-11-19(18-17(15)24-18)8-7-14(12-22-19)23-16(20)10-13(2)3/h11,13-14,17-18H,7-8,10,12H2,1-3H3 |
| Smiles | CC#CC#COC1=CC2(CCC(CO2)OC(=O)CC(C)C)C3C1O3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Lactiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Typha Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients