(1S,5S,8S)-8-hydroxy-8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
PubChem CID: 44559359
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| Compound Synonyms | CHEMBL454176 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,5S,8S)-8-hydroxy-8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C13H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KENVUEOHDFOVNA-HQZIRTJDSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -2.01 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.287 |
| Compound Name | (1S,5S,8S)-8-hydroxy-8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 240.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 240.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.8261537999999999 |
| Inchi | InChI=1S/C13H20O4/c1-9(14)4-5-13(16)11(2)6-10(15)7-12(13,3)17-8-11/h4-5,9,14,16H,6-8H2,1-3H3/b5-4+/t9?,11-,12-,13-/m0/s1 |
| Smiles | CC(/C=C/[C@@]1([C@]2(CC(=O)C[C@@]1(OC2)C)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all