2-[(2R,4aR,8aS)-8a-hydroxy-4a,8-dimethyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid
PubChem CID: 14705653
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 423.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(2R,4aR,8aS)-8a-hydroxy-4a,8-dimethyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PNWVEHGZQIJPJW-BPLDGKMQSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.744 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.158 |
| Compound Name | 2-[(2R,4aR,8aS)-8a-hydroxy-4a,8-dimethyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6838956 |
| Inchi | InChI=1S/C15H22O3/c1-10-5-4-7-14(3)8-6-12(9-15(10,14)18)11(2)13(16)17/h5,12,18H,2,4,6-9H2,1,3H3,(H,16,17)/t12-,14-,15-/m1/s1 |
| Smiles | CC1=CCC[C@]2([C@]1(C[C@@H](CC2)C(=C)C(=O)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dovyalis Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fritillaria Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jasonia Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Nephelium Mutabile (Plant) Rel Props:Source_db:cmaup_ingredients