(1S,2R,4S,5R,9S,11R,12R)-12-hydroxy-2,12-dimethyl-8-methylidene-3,6-dioxatetracyclo[9.3.0.02,4.05,9]tetradecan-7-one
PubChem CID: 162907448
Connections displayed (default: 10).
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| Topological Polar Surface Area | 59.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,4S,5R,9S,11R,12R)-12-hydroxy-2,12-dimethyl-8-methylidene-3,6-dioxatetracyclo[9.3.0.02,4.05,9]tetradecan-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MLHSIXXJEGVNMU-OYZIVPPTSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.11 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.383 |
| Compound Name | (1S,2R,4S,5R,9S,11R,12R)-12-hydroxy-2,12-dimethyl-8-methylidene-3,6-dioxatetracyclo[9.3.0.02,4.05,9]tetradecan-7-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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2662902 |
| Inchi | InChI=1S/C15H20O4/c1-7-8-6-10-9(4-5-14(10,2)17)15(3)12(19-15)11(8)18-13(7)16/h8-12,17H,1,4-6H2,2-3H3/t8-,9-,10+,11+,12-,14+,15+/m0/s1 |
| Smiles | C[C@]1(CC[C@H]2[C@H]1C[C@@H]3[C@H]([C@H]4[C@@]2(O4)C)OC(=O)C3=C)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elephantopus Carolinianus (Plant) Rel Props:Source_db:cmaup_ingredients