2-[(2R,8R,8aR)-8,8a-dimethyl-7-oxo-1,2,3,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid
PubChem CID: 15699288
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| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 484.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(2R,8R,8aR)-8,8a-dimethyl-7-oxo-1,2,3,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KTKOWEBCLFIZQD-FIXISWKDSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -2.393 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.511 |
| Compound Name | 2-[(2R,8R,8aR)-8,8a-dimethyl-7-oxo-1,2,3,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8604971999999997 |
| Inchi | InChI=1S/C15H18O3/c1-9(14(17)18)11-4-5-12-6-7-13(16)10(2)15(12,3)8-11/h5-7,10-11H,1,4,8H2,2-3H3,(H,17,18)/t10-,11+,15+/m0/s1 |
| Smiles | C[C@H]1C(=O)C=CC2=CC[C@H](C[C@]12C)C(=C)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hyptis Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Oenanthe Crocata (Plant) Rel Props:Source_db:cmaup_ingredients