(3aS,5R)-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-3aH-azulen-1-one
PubChem CID: 145965703
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4210778 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 409.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3aS,5R)-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-3aH-azulen-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Is Pains | False |
| Molecular Formula | C15H20O |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWQFHQFFMILJIA-OLZOCXBDSA-N |
| Fcsp3 | 0.5333333333333333 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (3aS,5R)-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-3aH-azulen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.151 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 216.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 216.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2383088 |
| Inchi | InChI=1S/C15H20O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h7,12-13H,1,5-6,8H2,2-4H3/t12-,13+/m1/s1 |
| Smiles | CC1=C2[C@@H](C[C@@H](CC1)C(=C)C)C(=CC2=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients