(1S,2S,4S,10R,11R,15S)-4-(furan-2-yl)-11-hydroxy-2,10-dimethyl-5,13-dioxatetracyclo[8.6.0.02,7.011,15]hexadec-7-ene-6,12-dione
PubChem CID: 163021520
Connections displayed (default: 10).
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| Topological Polar Surface Area | 86.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,4S,10R,11R,15S)-4-(furan-2-yl)-11-hydroxy-2,10-dimethyl-5,13-dioxatetracyclo[8.6.0.02,7.011,15]hexadec-7-ene-6,12-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TVGJRQSGUWVHFC-DNFJUZHQSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.354 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.754 |
| Compound Name | (1S,2S,4S,10R,11R,15S)-4-(furan-2-yl)-11-hydroxy-2,10-dimethyl-5,13-dioxatetracyclo[8.6.0.02,7.011,15]hexadec-7-ene-6,12-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.530625692307693 |
| Inchi | InChI=1S/C20H22O6/c1-18-9-14(13-4-3-7-24-13)26-16(21)12(18)5-6-19(2)15(18)8-11-10-25-17(22)20(11,19)23/h3-5,7,11,14-15,23H,6,8-10H2,1-2H3/t11-,14-,15-,18+,19+,20-/m0/s1 |
| Smiles | C[C@@]12CC=C3C(=O)O[C@@H](C[C@]3([C@@H]1C[C@@H]4[C@@]2(C(=O)OC4)O)C)C5=CC=CO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients