(1R,6R,7R,8S,10S,11S,13R)-8,11-dihydroxy-6,7,13-trimethyl-4,5,9-trioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one
PubChem CID: 162870858
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 508.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,6R,7R,8S,10S,11S,13R)-8,11-dihydroxy-6,7,13-trimethyl-4,5,9-trioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C14H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZJXUDUREQNCKU-IFXWTDDCSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -3.315 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.774 |
| Compound Name | (1R,6R,7R,8S,10S,11S,13R)-8,11-dihydroxy-6,7,13-trimethyl-4,5,9-trioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 284.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7791095999999995 |
| Inchi | InChI=1S/C14H20O6/c1-7-4-9(15)14-11(3)8(2)13(17,19-14)6-12(7,14)5-10(16)18-20-11/h7-9,15,17H,4-6H2,1-3H3/t7-,8-,9+,11-,12+,13+,14+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@]23[C@]14CC(=O)OO[C@@]2([C@H]([C@](C4)(O3)O)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Minwanense (Plant) Rel Props:Source_db:cmaup_ingredients