2-[(3aR,5R,8S,8aR)-8a-hydroxy-3a,8-dimethyl-3-oxo-2,4,5,6,7,8-hexahydro-1H-azulen-5-yl]prop-2-enoic acid
PubChem CID: 162953664
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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 | 441.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(3aR,5R,8S,8aR)-8a-hydroxy-3a,8-dimethyl-3-oxo-2,4,5,6,7,8-hexahydro-1H-azulen-5-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CLDCOIMYWCHYPI-OCVOHJKQSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.061 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.155 |
| Compound Name | 2-[(3aR,5R,8S,8aR)-8a-hydroxy-3a,8-dimethyl-3-oxo-2,4,5,6,7,8-hexahydro-1H-azulen-5-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4113893999999996 |
| Inchi | InChI=1S/C15H22O4/c1-9-4-5-11(10(2)13(17)18)8-14(3)12(16)6-7-15(9,14)19/h9,11,19H,2,4-8H2,1,3H3,(H,17,18)/t9-,11+,14-,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@H](C[C@@]2([C@]1(CCC2=O)O)C)C(=C)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plagiochila Asplenioides (Plant) Rel Props:Source_db:cmaup_ingredients