(3S)-3-hydroxy-3,8-dimethyl-5-propan-2-yl-1,2-dihydroazulen-6-one
PubChem CID: 145954708
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| Compound Synonyms | CHEMBL4165812 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 463.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3-hydroxy-3,8-dimethyl-5-propan-2-yl-1,2-dihydroazulen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C15H20O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AGLGNIQPANSTGQ-HNNXBMFYSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.253 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.669 |
| Compound Name | (3S)-3-hydroxy-3,8-dimethyl-5-propan-2-yl-1,2-dihydroazulen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6497084823529411 |
| Inchi | InChI=1S/C15H20O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h7-9,17H,5-6H2,1-4H3/t15-/m0/s1 |
| Smiles | CC1=CC(=O)C(=CC2=C1CC[C@]2(C)O)C(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients