2-[(2R,7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
PubChem CID: 15699265
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(2R,7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C17H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TVUGQARTVNEBER-MAQMMGONSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -2.902 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.565 |
| Compound Name | 2-[(2R,7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 292.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3858249999999996 |
| Inchi | InChI=1S/C17H24O4/c1-10(16(19)20)13-5-6-14-7-8-15(21-12(3)18)11(2)17(14,4)9-13/h6,11,13,15H,1,5,7-9H2,2-4H3,(H,19,20)/t11-,13+,15-,17+/m0/s1 |
| Smiles | C[C@H]1[C@H](CCC2=CC[C@H](C[C@]12C)C(=C)C(=O)O)OC(=O)C |
| 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