(1'S,2R,4S,5'R)-7-methoxy-6,6,8-trimethyl-1',4-di(propan-2-yl)spiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-5-one
PubChem CID: 139050661
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| Compound Synonyms | CHEMBL4212561 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1'S,2R,4S,5'R)-7-methoxy-6,6,8-trimethyl-1',4-di(propan-2-yl)spiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C24H36O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GANQKRZEIAHQPL-JSMQRPJFSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -5.905 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.382 |
| Compound Name | (1'S,2R,4S,5'R)-7-methoxy-6,6,8-trimethyl-1',4-di(propan-2-yl)spiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 372.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.095503800000001 |
| Inchi | InChI=1S/C24H36O3/c1-13(2)16-11-24(10-9-23(14(3)4)12-17(23)24)27-19-15(5)21(26-8)22(6,7)20(25)18(16)19/h13-14,16-17H,9-12H2,1-8H3/t16-,17+,23-,24+/m0/s1 |
| Smiles | CC1=C(C(C(=O)C2=C1O[C@]3(CC[C@@]4([C@H]3C4)C(C)C)C[C@H]2C(C)C)(C)C)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baeckea Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients