Iridomyrmecin
PubChem CID: 442427
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| Compound Synonyms | Iridomyrmecin, Iridomyrmexin, 485-43-8, (+)-Iridomyrmecin, Iridomirmecina, UNII-9736R92EPU, 9736R92EPU, (4S,4aS,7S,7aR)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one, NSC 10974, IRIDOMYRMECIN [MI], IRIDOMYRMECIN, (+)-, DTXSID40876125, NSC-10974, C09786, .ALPHA.-(2-HYDROXYMETHYL-3-METHYLCYCLOPENTANE)PROPIONIC ACID .DELTA.-LACTONE, CYCLOPENTA(C)PYRAN-3(1H)-ONE, HEXAHYDRO-4,7-DIMETHYL-, (4S,4AS,7S,7AR)-, Cyclopenta(c)pyran-3(1H)-one, hexahydro-4,7-dimethyl-, (4S-(4alpha,4abeta,7beta,7abeta))-, CYCLOPENTA(C)PYRAN-3(1H)-ONE, HEXAHYDRO-4,7-DIMETHYL-, (4S-(4.ALPHA.,4A.BETA.,7.BETA.,7A.BETA.))-, AC1L9CSW, Cyclopenta(c)pyran-3(1H)-one, hexahydro-4,7-dimethyl-, Cyclopenta[c]pyran-3(1H)-one, hexahydro-4,7-dimethyl-, (4S,4aS,7S,7aR)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta(c)pyran-3-one, Cyclopenta[c]pyran-3(1H)-one, hexahydro-4,7-dimethyl-, (4.alpha.,4a.beta.,7.beta.,7a.beta.)-(-)-, Cyclopenta[c]pyran-3(1H)-one, hexahydro-4,7-dimethyl-, [4S-(4.alpha.,4a.beta.,7.beta.,7a.beta.)]-, SureCN1649438, CHEBI:5967, SCHEMBL1649438, DTXCID701014237, NS00010504, Q2016116, (4S,4AS,7S,7aR)-4,7-dimethylhexahydrocyclopenta[c]pyran-3(1H)-one, ALPHA-(2-HYDROXYMETHYL-3-METHYLCYCLOPENTANE)PROPIONIC ACID DELTA-LACTONE, Cyclopenta(c)pyran-3(1H)-one, hexahydro-4,7-dimethyl-, (4alpha,4abeta,7beta,7abeta)-(-)- |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 200.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4S,4aS,7S,7aR)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C10H16O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LYEFRAMOOLOUKA-RBXMUDONSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.67 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.581 |
| Compound Name | Iridomyrmecin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 168.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 168.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4958631999999996 |
| Inchi | InChI=1S/C10H16O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9+/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@H]1COC(=O)[C@H]2C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Polygama (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all