(1R,2Z,4S,6E,10E,14R)-4-hydroxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carbaldehyde
PubChem CID: 72707210
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 508.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,2Z,4S,6E,10E,14R)-4-hydroxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VPJVJMGXZXEERF-FWLBMXHZSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.892 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.516 |
| Compound Name | (1R,2Z,4S,6E,10E,14R)-4-hydroxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.2574396 |
| Inchi | InChI=1S/C20H30O2/c1-14-6-5-7-15(2)9-11-19(22)16(13-21)12-18-17(10-8-14)20(18,3)4/h6,9,12-13,17-19,22H,5,7-8,10-11H2,1-4H3/b14-6+,15-9+,16-12+/t17-,18-,19+/m1/s1 |
| Smiles | C/C/1=C\CC/C(=C/C[C@@H](/C(=C/[C@@H]2[C@H](C2(C)C)CC1)/C=O)O)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 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