2-[(5R,8S,8aR)-8-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8a-hexahydroazulen-5-yl]prop-2-enoic acid
PubChem CID: 118710989
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| Compound Synonyms | CHEMBL3325482 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(5R,8S,8aR)-8-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8a-hexahydroazulen-5-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VCHULWRCOUYDBJ-HCKVZZMMSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.102 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.339 |
| Compound Name | 2-[(5R,8S,8aR)-8-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8a-hexahydroazulen-5-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8444901999999996 |
| Inchi | InChI=1S/C15H20O4/c1-8(14(17)18)10-4-5-15(3,19)12-7-13(16)9(2)11(12)6-10/h10,12,19H,1,4-7H2,2-3H3,(H,17,18)/t10-,12-,15+/m1/s1 |
| Smiles | CC1=C2C[C@@H](CC[C@]([C@@H]2CC1=O)(C)O)C(=C)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients