(1R,3aS,8aR)-8a-hydroxy-1,4-dimethyl-7-propan-2-ylidene-2,3,3a,8-tetrahydro-1H-azulen-6-one
PubChem CID: 145950442
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| Compound Synonyms | CHEMBL4174953 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 413.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,3aS,8aR)-8a-hydroxy-1,4-dimethyl-7-propan-2-ylidene-2,3,3a,8-tetrahydro-1H-azulen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KPUYMBIOSXIJCZ-OSAQELSMSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.052 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.629 |
| Compound Name | (1R,3aS,8aR)-8a-hydroxy-1,4-dimethyl-7-propan-2-ylidene-2,3,3a,8-tetrahydro-1H-azulen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8742018 |
| Inchi | InChI=1S/C15H22O2/c1-9(2)12-8-15(17)11(4)5-6-13(15)10(3)7-14(12)16/h7,11,13,17H,5-6,8H2,1-4H3/t11-,13+,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@]1(CC(=C(C)C)C(=O)C=C2C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients