(1R,6S,8R,15S)-6-methoxy-3,15-dimethyl-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2,11-diene-4,13-dione
PubChem CID: 16109805
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| Compound Synonyms | CHEMBL221433 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,6S,8R,15S)-6-methoxy-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 | 1.6 |
| Molecular Formula | C16H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZVXAHYFFUVSFIE-RCYILOBPSA-N |
| Fcsp3 | 0.625 |
| Logs | -3.739 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.89 |
| Compound Name | (1R,6S,8R,15S)-6-methoxy-3,15-dimethyl-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2,11-diene-4,13-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 290.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.550453 |
| Inchi | InChI=1S/C16H18O5/c1-8-11-12-15(2)9(5-4-6-10(15)14(18)20-12)7-16(11,19-3)21-13(8)17/h6,9,12H,4-5,7H2,1-3H3/t9-,12+,15+,16+/m1/s1 |
| Smiles | CC1=C2[C@H]3[C@]4([C@H](CCC=C4C(=O)O3)C[C@@]2(OC1=O)OC)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