2-[(2R,8aS)-7-hydroxy-8,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enoic acid
PubChem CID: 15699287
Connections displayed (default: 10).
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(2R,8aS)-7-hydroxy-8,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GMYKZMFUWGVUOG-MEBBXXQBSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -0.175 |
| Rotatable Bond Count | 2.0 |
| Logd | -1.152 |
| Compound Name | 2-[(2R,8aS)-7-hydroxy-8,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.650991 |
| Inchi | InChI=1S/C15H18O4/c1-8(14(18)19)10-4-5-11-6-12(16)13(17)9(2)15(11,3)7-10/h6,10,17H,1,4-5,7H2,2-3H3,(H,18,19)/t10-,15-/m1/s1 |
| Smiles | CC1=C(C(=O)C=C2[C@@]1(C[C@@H](CC2)C(=C)C(=O)O)C)O |
| Nring | 1.0 |
| 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