1b,5,5,6a-Tetramethyl-octahydro-1-oxa-cyclopropa[a]inden-6-one
PubChem CID: 534400
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| Compound Synonyms | 1b,5,5,6a-Tetramethyl-octahydro-1-oxa-cyclopropa[a]inden-6-one, ZXSSUMLXDZDERL-UHFFFAOYSA-N, 1b,5,5,6a-Tetramethyloctahydro-6H-indeno[1,2-b]oxiren-6-one # |
|---|---|
| Topological Polar Surface Area | 29.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 346.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1b,5,5,6a-tetramethyl-2,3,4,5a-tetrahydro-1aH-indeno[1,2-b]oxiren-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C13H20O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZXSSUMLXDZDERL-UHFFFAOYSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -1.437 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.737 |
| Compound Name | 1b,5,5,6a-Tetramethyl-octahydro-1-oxa-cyclopropa[a]inden-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 208.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 208.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8828661999999996 |
| Inchi | InChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)8(11)9(14)13(4)10(12)15-13/h8,10H,5-7H2,1-4H3 |
| Smiles | CC1(CCCC2(C1C(=O)C3(C2O3)C)C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients