(4S)-4-[(1R,2E)-1-hydroxy-3,7-dimethyl-5-oxoocta-2,6-dienyl]-3-methylideneoxolan-2-one
PubChem CID: 49799789
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| Compound Synonyms | CHEMBL1173015 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 453.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S)-4-[(1R,2E)-1-hydroxy-3,7-dimethyl-5-oxoocta-2,6-dienyl]-3-methylideneoxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FQUMNEMBNIZUPZ-JRNZPDHYSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -2.46 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.467 |
| Compound Name | (4S)-4-[(1R,2E)-1-hydroxy-3,7-dimethyl-5-oxoocta-2,6-dienyl]-3-methylideneoxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4654901999999996 |
| Inchi | InChI=1S/C15H20O4/c1-9(2)5-12(16)6-10(3)7-14(17)13-8-19-15(18)11(13)4/h5,7,13-14,17H,4,6,8H2,1-3H3/b10-7+/t13-,14-/m1/s1 |
| Smiles | CC(=CC(=O)C/C(=C/[C@H]([C@@H]1COC(=O)C1=C)O)/C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anthemis Auriculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all