2-[(1S,2R)-1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl]ethyl acetate
PubChem CID: 163089618
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1S,2R)-1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl]ethyl acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Is Pains | False |
| Molecular Formula | C16H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KBPAOKSMUDDOIN-BMIGLBTASA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 2-[(1S,2R)-1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl]ethyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.136 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 276.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 276.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7712583999999993 |
| Inchi | InChI=1S/C16H20O4/c1-8-7-13-14(16(19)10(3)15(13)18)9(2)12(8)5-6-20-11(4)17/h7,10,15,18H,5-6H2,1-4H3/t10-,15+/m1/s1 |
| Smiles | C[C@@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCOC(=O)C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coriaria Myrtifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients