[(2E,5R,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbutanoate
PubChem CID: 163019297
Connections displayed (default: 10).
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| Topological Polar Surface Area | 44.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2E,5R,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C18H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UDLGECIJZAXBNN-SVCXMFRPSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -4.56 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.672 |
| Compound Name | [(2E,5R,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 298.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 298.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6117955999999998 |
| Inchi | InChI=1S/C18H18O4/c1-4-5-6-7-8-15-9-11-18(22-15)16(10-12-20-18)21-17(19)13-14(2)3/h8-12,14,16H,13H2,1-3H3/b15-8+/t16-,18+/m0/s1 |
| Smiles | CC#CC#C/C=C/1\C=C[C@@]2(O1)[C@H](C=CO2)OC(=O)CC(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Nigra (Plant) Rel Props:Source_db:cmaup_ingredients