(3S,3aR,8aS)-3,8a-dihydroxy-3,8-dimethyl-2,3a,4,5-tetrahydro-1H-azulen-6-one
PubChem CID: 71725781
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| Compound Synonyms | CHEMBL2386508 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,3aR,8aS)-3,8a-dihydroxy-3,8-dimethyl-2,3a,4,5-tetrahydro-1H-azulen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C12H18O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZRAWYUAGCGVSLC-GRYCIOLGSA-N |
| Fcsp3 | 0.75 |
| Logs | -1.414 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.622 |
| Compound Name | (3S,3aR,8aS)-3,8a-dihydroxy-3,8-dimethyl-2,3a,4,5-tetrahydro-1H-azulen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 210.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 210.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0365925999999996 |
| Inchi | InChI=1S/C12H18O3/c1-8-7-9(13)3-4-10-11(2,14)5-6-12(8,10)15/h7,10,14-15H,3-6H2,1-2H3/t10-,11+,12-/m1/s1 |
| Smiles | CC1=CC(=O)CC[C@H]2[C@]1(CC[C@]2(C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all