(1R,2S,3S,4R,7R,8R,9S,11R)-3,7-dihydroxy-6,6,9-trimethylspiro[12-oxatetracyclo[7.3.0.01,11.04,8]dodecane-2,2'-oxirane]-10-one
PubChem CID: 162874617
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 82.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,3S,4R,7R,8R,9S,11R)-3,7-dihydroxy-6,6,9-trimethylspiro[12-oxatetracyclo[7.3.0.01,11.04,8]dodecane-2,2'-oxirane]-10-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NKRWXGPLRNMXKX-ACJGVZEHSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -3.792 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.831 |
| Compound Name | (1R,2S,3S,4R,7R,8R,9S,11R)-3,7-dihydroxy-6,6,9-trimethylspiro[12-oxatetracyclo[7.3.0.01,11.04,8]dodecane-2,2'-oxirane]-10-one |
| Prediction Hob Swissadme | 0.0 |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3259839999999996 |
| Inchi | InChI=1S/C15H20O5/c1-12(2)4-6-7(9(12)17)13(3)10(18)11-15(13,20-11)14(5-19-14)8(6)16/h6-9,11,16-17H,4-5H2,1-3H3/t6-,7+,8+,9-,11+,13-,14+,15+/m1/s1 |
| Smiles | C[C@]12[C@H]3[C@@H](CC([C@@H]3O)(C)C)[C@@H]([C@]4([C@]15[C@H](C2=O)O5)CO4)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acca Sellowiana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients