2-[(3S,3aR,5R,8S,8aS)-3,3a-dihydroxy-3,8-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl]prop-2-enoic acid
PubChem CID: 118711725
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| Compound Synonyms | CHEMBL3326606 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 405.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[(3S,3aR,5R,8S,8aS)-3,3a-dihydroxy-3,8-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C15H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZMGBZTXMIOVCQH-BLSOKALJSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.106 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.923 |
| Compound Name | 2-[(3S,3aR,5R,8S,8aS)-3,3a-dihydroxy-3,8-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 268.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 268.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6065886 |
| Inchi | InChI=1S/C15H24O4/c1-9-4-5-11(10(2)13(16)17)8-15(19)12(9)6-7-14(15,3)18/h9,11-12,18-19H,2,4-8H2,1,3H3,(H,16,17)/t9-,11+,12-,14-,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@H](C[C@]2([C@H]1CC[C@]2(C)O)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