methyl (3aR,7aR)-2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate
PubChem CID: 44419534
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| Compound Synonyms | CHEMBL374430 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (3aR,7aR)-2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C13H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XDSHPWKVJIQSAP-SKDRFNHKSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -2.569 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.063 |
| Compound Name | methyl (3aR,7aR)-2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 220.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 220.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1416616 |
| Inchi | InChI=1S/C13H16O3/c1-8(14)10-6-9-4-3-5-11(12(9)7-10)13(15)16-2/h5,7,9,12H,3-4,6H2,1-2H3/t9-,12+/m1/s1 |
| Smiles | CC(=O)C1=C[C@H]2[C@@H](C1)CCC=C2C(=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Lapathifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all