2-[(3aS,5R,8S,8aR)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]prop-2-enoic acid
PubChem CID: 118711728
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| Compound Synonyms | CHEMBL3326609 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 477.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(3aS,5R,8S,8aR)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RCSZMJVNECFRFC-XHFWKOTNSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.352 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.587 |
| Compound Name | 2-[(3aS,5R,8S,8aR)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7,8,8a-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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2413901999999997 |
| Inchi | InChI=1S/C15H20O4/c1-8-4-5-11(10(3)14(17)18)7-15(19)9(2)6-12(16)13(8)15/h6,8,11,13,19H,3-5,7H2,1-2H3,(H,17,18)/t8-,11+,13-,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@H](C[C@@]2([C@@H]1C(=O)C=C2C)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;npass_chem_all