(1R,3R,5R,6S,8R)-5-[(1S)-1-hydroxy-3-oxobutyl]-6-methyl-11-methylidene-4,9-dioxatricyclo[6.3.0.03,5]undecan-10-one
PubChem CID: 163049407
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 485.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,3R,5R,6S,8R)-5-[(1S)-1-hydroxy-3-oxobutyl]-6-methyl-11-methylidene-4,9-dioxatricyclo[6.3.0.03,5]undecan-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BTERVGRTNQJMQT-OLCQZNMOSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.165 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.58 |
| Compound Name | (1R,3R,5R,6S,8R)-5-[(1S)-1-hydroxy-3-oxobutyl]-6-methyl-11-methylidene-4,9-dioxatricyclo[6.3.0.03,5]undecan-10-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.694984 |
| Inchi | InChI=1S/C15H20O5/c1-7-4-11-10(9(3)14(18)19-11)6-13-15(7,20-13)12(17)5-8(2)16/h7,10-13,17H,3-6H2,1-2H3/t7-,10+,11+,12-,13+,15+/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@H](C[C@@H]3[C@]1(O3)[C@H](CC(=O)C)O)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients