(6R,11S)-3-methoxy-2,4,4-trimethyl-8-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione
PubChem CID: 145977592
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| Compound Synonyms | CHEMBL4204791 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6R,11S)-3-methoxy-2,4,4-trimethyl-8-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C24H36O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YLLJLJGJAVHFKG-YADARESESA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -5.114 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.018 |
| Compound Name | (6R,11S)-3-methoxy-2,4,4-trimethyl-8-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 372.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3163038 |
| Inchi | InChI=1S/C24H36O3/c1-15(2)10-9-11-18-12-13-19(16(3)4)24(14-18)20(25)17(5)21(27-8)23(6,7)22(24)26/h10,12,16,19H,9,11,13-14H2,1-8H3/t19-,24+/m0/s1 |
| Smiles | CC1=C(C(C(=O)[C@]2(C1=O)CC(=CC[C@H]2C(C)C)CCC=C(C)C)(C)C)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baeckea Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients