(1R,4R,6R,9E,12S,13Z,15R)-12-hydroxy-4,9,16,16-tetramethyl-5-oxatricyclo[13.1.0.04,6]hexadeca-9,13-diene-13-carbaldehyde
PubChem CID: 72707965
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| Topological Polar Surface Area | 49.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4R,6R,9E,12S,13Z,15R)-12-hydroxy-4,9,16,16-tetramethyl-5-oxatricyclo[13.1.0.04,6]hexadeca-9,13-diene-13-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QXLCEZLTKPGSLD-UBSPTFQBSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.905 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.944 |
| Compound Name | (1R,4R,6R,9E,12S,13Z,15R)-12-hydroxy-4,9,16,16-tetramethyl-5-oxatricyclo[13.1.0.04,6]hexadeca-9,13-diene-13-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.8400334 |
| Inchi | InChI=1S/C20H30O3/c1-13-5-7-17(22)14(12-21)11-16-15(19(16,2)3)9-10-20(4)18(23-20)8-6-13/h5,11-12,15-18,22H,6-10H2,1-4H3/b13-5+,14-11+/t15-,16-,17+,18-,20-/m1/s1 |
| Smiles | C/C/1=C\C[C@@H](/C(=C/[C@@H]2[C@H](C2(C)C)CC[C@@]3([C@H](O3)CC1)C)/C=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acridocarpus Vivy (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Syneilesis Palmata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Uncaria Donisii (Plant) Rel Props:Source_db:cmaup_ingredients