Rugosal
PubChem CID: 442391
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| Compound Synonyms | Rugosal, Rugosal A, 121387-05-1, C09717, (1R,2R,5R,7S,10S)-10-hydroxy-5-methyl-2-propan-2-yl-11,12-dioxatricyclo[5.3.2.01,5]dodec-8-ene-8-carbaldehyde, AC1L9CQB, CHEBI:8910, DTXSID10331817, Q27108181 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 430.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2R,5R,7S,10S)-10-hydroxy-5-methyl-2-propan-2-yl-11,12-dioxatricyclo[5.3.2.01,5]dodec-8-ene-8-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NTVXLOKDTRVPSZ-FQKPHLNHSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.458 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.687 |
| Compound Name | Rugosal |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4050894 |
| Inchi | InChI=1S/C15H22O4/c1-9(2)11-4-5-14(3)7-12-10(8-16)6-13(17)15(11,14)19-18-12/h6,8-9,11-13,17H,4-5,7H2,1-3H3/t11-,12+,13+,14-,15+/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@]2([C@@]13[C@H](C=C([C@H](C2)OO3)C=O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all