(6E,7R,8R,8aS)-8-methyl-6-[(2S)-2-methylhexylidene]-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol
PubChem CID: 162978827
Connections displayed (default: 10).
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| Topological Polar Surface Area | 43.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 342.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (6E,7R,8R,8aS)-8-methyl-6-[(2S)-2-methylhexylidene]-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C16H29NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LWXKAVPXEDNHLL-BKTFRGKASA-N |
| Fcsp3 | 0.875 |
| Logs | -3.348 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.03 |
| Compound Name | (6E,7R,8R,8aS)-8-methyl-6-[(2S)-2-methylhexylidene]-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 267.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 267.22 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 267.41 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6136605999999993 |
| Inchi | InChI=1S/C16H29NO2/c1-4-5-7-12(2)10-13-11-17-9-6-8-14(17)16(3,19)15(13)18/h10,12,14-15,18-19H,4-9,11H2,1-3H3/b13-10+/t12-,14-,15+,16+/m0/s1 |
| Smiles | CCCC[C@H](C)/C=C/1\CN2CCC[C@H]2[C@@]([C@@H]1O)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Camellia Saluenensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ipomoea Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients