(1S,3R,7R,9R,13S)-13-hydroxy-1-methyl-6,10-dimethylidene-4,14-dioxatricyclo[7.4.1.03,7]tetradecan-5-one
PubChem CID: 162659039
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| Compound Synonyms | CHEMBL4761514 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,3R,7R,9R,13S)-13-hydroxy-1-methyl-6,10-dimethylidene-4,14-dioxatricyclo[7.4.1.03,7]tetradecan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IJUUKPSGJXFAIP-NTASLKFISA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.902 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.518 |
| Compound Name | (1S,3R,7R,9R,13S)-13-hydroxy-1-methyl-6,10-dimethylidene-4,14-dioxatricyclo[7.4.1.03,7]tetradecan-5-one |
| 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 | -2.2851901999999993 |
| Inchi | InChI=1S/C15H20O4/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)19-15)9(2)14(17)18-12/h10-13,16H,1-2,4-7H2,3H3/t10-,11-,12-,13+,15+/m1/s1 |
| Smiles | C[C@@]12C[C@@H]3[C@H](C[C@@H](O1)C(=C)CC[C@@H]2O)C(=C)C(=O)O3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Myriantha (Plant) Rel Props:Source_db:cmaup_ingredients