(1S,3R,7S,9R,10S,11R,13S,14R)-14-hydroxy-1,9-dimethyl-6,12-dioxatetracyclo[8.4.0.03,7.011,13]tetradecan-5-one
PubChem CID: 44566392
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| Compound Synonyms | CHEMBL490323 |
|---|---|
| Topological Polar Surface Area | 59.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 409.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,3R,7S,9R,10S,11R,13S,14R)-14-hydroxy-1,9-dimethyl-6,12-dioxatetracyclo[8.4.0.03,7.011,13]tetradecan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C14H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YXFABSNZCFIHIF-ZDYQJHCOSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -3.881 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.863 |
| Compound Name | (1S,3R,7S,9R,10S,11R,13S,14R)-14-hydroxy-1,9-dimethyl-6,12-dioxatetracyclo[8.4.0.03,7.011,13]tetradecan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 252.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 252.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.191822 |
| Inchi | InChI=1S/C14H20O4/c1-6-3-8-7(4-9(15)17-8)5-14(2)10(6)11-12(18-11)13(14)16/h6-8,10-13,16H,3-5H2,1-2H3/t6-,7+,8+,10-,11-,12-,13+,14+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2[C@@H](CC(=O)O2)C[C@]3([C@H]1[C@@H]4[C@H]([C@@H]3O)O4)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helenium Amarum (Plant) Rel Props:Source_db:cmaup_ingredients