(1R,6S,8R,12S,15S)-3,15-dimethyl-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadec-2-ene-4,13-dione
PubChem CID: 12095918
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| Compound Synonyms | CHEMBL2252625 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,6S,8R,12S,15S)-3,15-dimethyl-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadec-2-ene-4,13-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Is Pains | False |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XTSBENNQJJYWQF-HGBDMZGYSA-N |
| Fcsp3 | 0.7333333333333333 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (1R,6S,8R,12S,15S)-3,15-dimethyl-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadec-2-ene-4,13-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.663291 |
| Inchi | InChI=1S/C15H18O4/c1-7-11-10(18-13(7)16)6-8-4-3-5-9-14(17)19-12(11)15(8,9)2/h8-10,12H,3-6H2,1-2H3/t8-,9-,10+,12+,15+/m1/s1 |
| Smiles | CC1=C2[C@H](C[C@H]3CCC[C@H]4[C@]3([C@H]2OC4=O)C)OC1=O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients