(1R,6S,8R,15S)-6-hydroxy-3,15-dimethyl-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2,11-diene-4,13-dione
PubChem CID: 16109809
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| Compound Synonyms | CHEMBL375831 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 616.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,6S,8R,15S)-6-hydroxy-3,15-dimethyl-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2,11-diene-4,13-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C15H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CNACNPCNCNCMOI-BXLXJPJESA-N |
| Fcsp3 | 0.6 |
| Logs | -3.367 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.321 |
| Compound Name | (1R,6S,8R,15S)-6-hydroxy-3,15-dimethyl-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2,11-diene-4,13-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 276.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 276.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1892856 |
| Inchi | InChI=1S/C15H16O5/c1-7-10-11-14(2)8(6-15(10,18)20-12(7)16)4-3-5-9(14)13(17)19-11/h5,8,11,18H,3-4,6H2,1-2H3/t8-,11+,14+,15+/m1/s1 |
| Smiles | CC1=C2[C@H]3[C@]4([C@H](CCC=C4C(=O)O3)C[C@@]2(OC1=O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Lapathifolia (Plant) Rel Props:Source_db:cmaup_ingredients