Botryolide C
PubChem CID: 24853884
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| Compound Synonyms | Botryolide C, CHEBI:200935, (1S,3R,3'R,7R,8Z,10R)-3'-hydroxy-3-methylspiro[4,11-dioxabicyclo[8.1.0]undec-8-ene-7,5'-oxolane]-2',5-dione |
|---|---|
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,3R,3'R,7R,8Z,10R)-3'-hydroxy-3-methylspiro[4,11-dioxabicyclo[8.1.0]undec-8-ene-7,5'-oxolane]-2',5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C13H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPBXBRPXWNZKJE-VPHIQXKFSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -1.832 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.081 |
| Compound Name | Botryolide C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 268.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 268.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.5410429999999997 |
| Inchi | InChI=1S/C13H16O6/c1-7-4-10-9(18-10)2-3-13(6-11(15)17-7)5-8(14)12(16)19-13/h2-3,7-10,14H,4-6H2,1H3/b3-2-/t7-,8-,9-,10+,13-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2[C@H](O2)/C=C\[C@@]3(C[C@H](C(=O)O3)O)CC(=O)O1 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dicentra Cucullaria (Plant) Rel Props:Source_db:cmaup_ingredients