(3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one
PubChem CID: 11681139
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| Compound Synonyms | CHEMBL4212504 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 336.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C19H34O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBHLNNQHHPFDSG-TUEARFBRSA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -4.693 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.034 |
| Compound Name | (3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 310.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.1876636000000005 |
| Inchi | InChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15-16,18,20H,3-14H2,1-2H3/b17-15-/t16-,18+/m0/s1 |
| Smiles | CCCCCCCCCCCCC/C=C\1/[C@@H]([C@@H](OC1=O)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gynura Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Microcos Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Quassia Amara (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Schoenocaulon Officinale (Plant) Rel Props:Source_db:cmaup_ingredients