(1R,3S,4S,9R,12S)-12-hydroxy-12-(hydroxymethyl)-4,8-dimethyl-10-oxatricyclo[7.3.1.03,7]tridec-7-en-13-one
PubChem CID: 155540118
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| Compound Synonyms | CHEMBL4516161 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 441.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3S,4S,9R,12S)-12-hydroxy-12-(hydroxymethyl)-4,8-dimethyl-10-oxatricyclo[7.3.1.03,7]tridec-7-en-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RXRJLUCAQAWCNK-NQPRIPBZSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.211 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.925 |
| Compound Name | (1R,3S,4S,9R,12S)-12-hydroxy-12-(hydroxymethyl)-4,8-dimethyl-10-oxatricyclo[7.3.1.03,7]tridec-7-en-13-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4630893999999994 |
| Inchi | InChI=1S/C15H22O4/c1-8-3-4-10-9(2)14-13(17)12(5-11(8)10)15(18,6-16)7-19-14/h8,11-12,14,16,18H,3-7H2,1-2H3/t8-,11-,12-,14+,15-/m0/s1 |
| Smiles | C[C@H]1CCC2=C([C@@H]3C(=O)[C@H](C[C@@H]12)[C@@](CO3)(CO)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients