(1S,2S,6R,7S,9R,10R,12R,14S)-7,9-dihydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
PubChem CID: 163011621
Connections displayed (default: 10).
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| Topological Polar Surface Area | 79.3 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,6R,7S,9R,10R,12R,14S)-7,9-dihydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDFZHINAJYLPGP-XGQRNHIYSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.806 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.245 |
| Compound Name | (1S,2S,6R,7S,9R,10R,12R,14S)-7,9-dihydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.754384 |
| Inchi | InChI=1S/C15H20O5/c1-6-10-8(16)5-14(2,18)7-4-9-15(3,20-9)11(7)12(10)19-13(6)17/h7-12,16,18H,1,4-5H2,2-3H3/t7-,8+,9-,10-,11+,12+,14-,15-/m1/s1 |
| Smiles | C[C@]1(C[C@@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H]4[C@]3(O4)C)OC(=O)C2=C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mimosa Diplotricha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polytrichum Commune (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Strophanthus Thollonii (Plant) Rel Props:Source_db:cmaup_ingredients