11-Hydroxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-5-one
PubChem CID: 5316735
Connections displayed (default: 10).
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| Topological Polar Surface Area | 50.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 352.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11-hydroxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VIULXZNWHKRQPB-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.983 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.54 |
| Compound Name | 11-Hydroxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9177519555555556 |
| Inchi | InChI=1S/C15H20O3/c1-7(2)9-5-12(16)11-6-18-15-13(11)10(9)4-8(3)14(15)17/h6-10,14,17H,4-5H2,1-3H3 |
| Smiles | CC1CC2C(CC(=O)C3=COC(=C23)C1O)C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients