[(2Z,5R,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate
PubChem CID: 162983963
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | XQVRVLVORPSYNU-VBUBNCOFSA-N |
| Fcsp3 | 0.2666666666666666 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Compound Name | [(2Z,5R,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 256.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.074 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 612.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 256.25 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2Z,5R,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -2.6890933999999995 |
| Inchi | InChI=1S/C15H12O4/c1-3-4-5-6-7-13-8-10-15(19-13)14(9-11-17-15)18-12(2)16/h7-11,14H,1-2H3/b13-7-/t14-,15+/m0/s1 |
| Smiles | CC#CC#C/C=C\1/C=C[C@@]2(O1)[C@H](C=CO2)OC(=O)C |
| Xlogp | 2.2 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C15H12O4 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Nigra (Plant) Rel Props:Source_db:cmaup_ingredients