(1S,3R,8S,9S,10S,13R)-3,8-dihydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one
PubChem CID: 90682828
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| Compound Synonyms | CHEMBL3297916 |
|---|---|
| Topological Polar Surface Area | 79.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 554.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,3R,8S,9S,10S,13R)-3,8-dihydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWMOWQZTEGRBHX-QFNDOPATSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.048 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.844 |
| Compound Name | (1S,3R,8S,9S,10S,13R)-3,8-dihydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.710284 |
| Inchi | InChI=1S/C15H20O5/c1-7-4-5-9-14(19-9)6-15(18)10(8(2)12(17)20-15)11(16)13(7,14)3/h7,9,11,16,18H,4-6H2,1-3H3/t7-,9+,11+,13-,14+,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@]3([C@@]1([C@@H](C4=C(C(=O)O[C@@]4(C3)O)C)O)C)O2 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Sagitta (Plant) Rel Props:Source_db:cmaup_ingredients