Shyobunone
PubChem CID: 5321293
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| Compound Synonyms | SHYOBUNONE, 21698-44-2, Shyobunon, (+)-Shyobunone, 92NQU4WN5A, (2S,3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one, CHEBI:68148, p-Menthan-3-one, 2-isopropenyl-1-vinyl-, (1S,2R,4S)-, (2S,3S,6S)-3-Ethenyl-3-methyl-2-(1-methylethenyl)-6-(1-methylethyl)cyclohexanone, Cyclohexanone, 3-ethenyl-3-methyl-2-(1-methylethenyl)-6-(1-methylethyl)-, (2S,3S,6S)-, Cyclohexanone, 3-ethenyl-3-methyl-2-(1-methylethenyl)-6-(1-methylethyl)-, (2S-(2alpha,3beta,6alpha))-, UNII-92NQU4WN5A, CHEMBL1814552, DTXSID401019945, HY-N1304, (2S)-3alpha-Vinyl-3-methyl-2beta-(1-methylvinyl)-6beta-isopropylcyclohexanone, AKOS032962114, FS-9572, DA-77831, CS-0016708, Q27136638, CYCLOHEXANONE, 3-ETHENYL-3-METHYL-2-(1-METHYLETHENYL)-6-(1-METHYLETHYL)-, (2S-(2.ALPHA.,3.BETA.,6.ALPHA.))- |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 313.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | GWHRSRIPLDHJHR-GZBFAFLISA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.533 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.03 |
| Compound Name | Shyobunone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.070007199999999 |
| Inchi | InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-13H,1,4,8-9H2,2-3,5-6H3/t12-,13+,15+/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@@]([C@@H](C1=O)C(=C)C)(C)C=C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all