(1S,7S,9R,10S)-1,9-Dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecane-5,12-dione
PubChem CID: 10400578
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| Compound Synonyms | (1S,7S,9R,10S)-1,9-Dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecane-5,12-dione, NSC-136718, CHEMBL1975417, NSC136718, Furo[2',6]cycloheepta[1,2-c]pyran-2,7(3H,4H)-dione, 3a,4a,5,8,8a.alpha.,9,10a.beta.-octahydro-4a.beta.,9.alpha.-dimethyl-3-methylene- |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,7S,9R,10S)-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecane-5,12-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKYRUDQNQRLJRF-XGOSFXCESA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.152 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.846 |
| Compound Name | (1S,7S,9R,10S)-1,9-Dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecane-5,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9907902 |
| Inchi | InChI=1S/C15H20O4/c1-8-4-12-10(9(2)14(17)19-12)6-15(3)7-18-13(16)5-11(8)15/h8,10-12H,2,4-7H2,1,3H3/t8-,10?,11+,12+,15-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2C(C[C@]3([C@H]1CC(=O)OC3)C)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Verbena Triphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all