2,12-Dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
PubChem CID: 566057
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| Compound Synonyms | 2,12-Dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one, RYAHJFGVOCZDEI-UHFFFAOYSA-N, 13-isopropyl-2,12-dimethyl-10-oxa-2-azatetracyclo[5.4.1.1?,(1)(1).0?,(1)(2)]tridecan-9-one, 7,5-(Epoxymethano)-1H-cyclopent[cd]indol-9-one, decahydro-1,7b-dimethyl-6-(1-methylethyl)-, [2aS-(2a.alpha.,4a.alpha.,5.beta.,6a,7.beta.,7a.alpha.,7b.alpha.)]- |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 434.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C16H25NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RYAHJFGVOCZDEI-UHFFFAOYSA-N |
| Fcsp3 | 0.9375 |
| Logs | -3.023 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.123 |
| Compound Name | 2,12-Dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 263.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 263.189 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 263.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2969622000000003 |
| Inchi | InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3 |
| Smiles | CC(C)C1C2C3CCC4C3(C(C1OC2=O)N(C4)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Candidum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dendrobium Chrysanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dendrobium Chrysotoxum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dendrobium Fimbriatum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dendrobium Loddigesii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients