2-[(1S,2S,3S,4S,6S,7S,8S)-4-hydroxy-2,3,6,7-tetramethyl-9-oxo-10,11-dioxatricyclo[6.2.1.02,6]undecan-8-yl]acetaldehyde
PubChem CID: 14563790
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 477.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 2-[(1S,2S,3S,4S,6S,7S,8S)-4-hydroxy-2,3,6,7-tetramethyl-9-oxo-10,11-dioxatricyclo[6.2.1.02,6]undecan-8-yl]acetaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C15H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YZAVUVDOBXZQNS-JLPLLFGXSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.574 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.306 |
| Compound Name | 2-[(1S,2S,3S,4S,6S,7S,8S)-4-hydroxy-2,3,6,7-tetramethyl-9-oxo-10,11-dioxatricyclo[6.2.1.02,6]undecan-8-yl]acetaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 282.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3467831999999995 |
| Inchi | InChI=1S/C15H22O5/c1-8-10(17)7-13(3)9(2)15(5-6-16)11(18)19-12(20-15)14(8,13)4/h6,8-10,12,17H,5,7H2,1-4H3/t8-,9+,10+,12-,13+,14-,15+/m1/s1 |
| Smiles | C[C@@H]1[C@H](C[C@@]2([C@]1([C@@H]3OC(=O)[C@]([C@H]2C)(O3)CC=O)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trocholejeunea Sandvicensis (Plant) Rel Props:Source_db:cmaup_ingredients