2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
PubChem CID: 168796
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| Compound Synonyms | 28399-17-9, 12-Carboxyeudesma-3,11(13)-diene, 2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid, Eudesma-3,11(13)-dien-12-oic acid, 2-Naphthaleneaceticacid, 1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-a-methylene-, (2R,4aR,8aR)-, BRN 4184260, MEGxp0_001523, SCHEMBL17689577, ACon0_000576, ACon1_002195, DTXSID60951064, AKOS040735144, NCGC00179735-01, BRD-K88821347-001-01-9, 2-(4a,8-Dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)prop-2-enoic acid |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UTXMCYDEIZPGME-VNHYZAJKSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.888 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.416 |
| Compound Name | 2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6179018 |
| Inchi | InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h5,12-13H,2,4,6-9H2,1,3H3,(H,16,17)/t12-,13+,15-/m1/s1 |
| Smiles | CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C(=O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Likiangense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ficus Mucuso (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heracleum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients