[(1S,2Z,5S,9R)-2,10,10-trimethyl-6-methylidene-5-bicyclo[7.2.0]undec-2-enyl] acetate
PubChem CID: 162994221
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 417.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,2Z,5S,9R)-2,10,10-trimethyl-6-methylidene-5-bicyclo[7.2.0]undec-2-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C17H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UKGYVGJGFLBGKQ-IZNWKUDASA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -4.713 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.147 |
| Compound Name | [(1S,2Z,5S,9R)-2,10,10-trimethyl-6-methylidene-5-bicyclo[7.2.0]undec-2-enyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 262.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 262.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7540365999999996 |
| Inchi | InChI=1S/C17H26O2/c1-11-7-9-16(19-13(3)18)12(2)6-8-15-14(11)10-17(15,4)5/h7,14-16H,2,6,8-10H2,1,3-5H3/b11-7-/t14-,15-,16+/m1/s1 |
| Smiles | C/C/1=C/C[C@@H](C(=C)CC[C@@H]2[C@@H]1CC2(C)C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Saxatilis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Latazi (Plant) Rel Props:Source_db:cmaup_ingredients