(Z,6R)-3-methyl-6-[(2R,6R)-2-methyl-7-methylidene-6-(4-methylpent-3-enyl)oxepan-2-yl]hex-2-ene-1,6-diol
PubChem CID: 162948931
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (Z,6R)-3-methyl-6-[(2R,6R)-2-methyl-7-methylidene-6-(4-methylpent-3-enyl)oxepan-2-yl]hex-2-ene-1,6-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C21H36O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LDVNHJUFJRUVRW-ZUYMICGTSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.016 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.394 |
| Compound Name | (Z,6R)-3-methyl-6-[(2R,6R)-2-methyl-7-methylidene-6-(4-methylpent-3-enyl)oxepan-2-yl]hex-2-ene-1,6-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.3908992 |
| Inchi | InChI=1S/C21H36O3/c1-16(2)8-6-9-19-10-7-14-21(5,24-18(19)4)20(23)12-11-17(3)13-15-22/h8,13,19-20,22-23H,4,6-7,9-12,14-15H2,1-3,5H3/b17-13-/t19-,20+,21+/m0/s1 |
| Smiles | CC(=CCC[C@H]1CCC[C@](OC1=C)(C)[C@@H](CC/C(=C\CO)/C)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abutilon Theophrasti (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Audouinia Tentaculata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gardenia Thailandica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gymnema Sylvestre (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Hedychium Villosum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nepenthes Thorelii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ranunculus Sardous (Plant) Rel Props:Source_db:cmaup_ingredients