(1R,2Z,4S,6E,10E,14R)-4-methoxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carboxylic acid
PubChem CID: 53496645
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,2Z,4S,6E,10E,14R)-4-methoxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C21H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VWXXNOHWGGYBTR-HSAJIGOESA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.426 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.084 |
| Compound Name | (1R,2Z,4S,6E,10E,14R)-4-methoxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 332.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.409100800000001 |
| Inchi | InChI=1S/C21H32O3/c1-14-7-6-8-15(2)10-12-19(24-5)16(20(22)23)13-18-17(11-9-14)21(18,3)4/h7,10,13,17-19H,6,8-9,11-12H2,1-5H3,(H,22,23)/b14-7+,15-10+,16-13-/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)OC)/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