CID 96325999
PubChem CID: 96325999
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| Compound Synonyms | Botryolide B, CHEBI:202486, (1R,3S,7S,8Z,10S)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one |
|---|---|
| Topological Polar Surface Area | 59.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 261.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3S,7S,8Z,10S)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C10H14O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JCWPVPJYCLLPQL-AQZFUDGLSA-N |
| Fcsp3 | 0.7 |
| Logs | -1.343 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.739 |
| Compound Name | CID 96325999 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 198.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 198.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.1634515999999997 |
| Inchi | InChI=1S/C10H14O4/c1-6-4-9-8(14-9)3-2-7(11)5-10(12)13-6/h2-3,6-9,11H,4-5H2,1H3/b3-2-/t6-,7+,8-,9+/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@@H](O2)/C=C\[C@H](CC(=O)O1)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dicentra Cucullaria (Plant) Rel Props:Source_db:cmaup_ingredients