decahydro-1,1,7-trimethylspiro[4H-cycloprop[e]azulene-4,2'-oxirane]
PubChem CID: 528759
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| Compound Synonyms | Aromadendrene epoxide, 94020-95-8, 1,1,7-trimethyldecahydrospiro[cyclopropa[e]azulene-4,2'-oxirane], decahydro-1,1,7-trimethylspiro[4H-cycloprop[e]azulene-4,2'-oxirane], EINECS 301-390-8, Decahydro-1,1,7-trimethylspiro(4H-cycloprop(e)azulene-4,2'-oxirane), 1,1,7-trimethylspiro[2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,2'-oxirane], Aromadendrene oxide-(1), 10,14-Epoxyaromadendrane, DTXSID40916691, CHEBI:195978, NS00065714, Q67879696 |
|---|---|
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Description | Constituent of hops. Aromadendrene epoxide is found in alcoholic beverages. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,1,7-trimethylspiro[2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,2'-oxirane] |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Xlogp | 3.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPGWKKLDFXNBPJ-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 0.0 |
| Synonyms | 10,14-Epoxyaromadendrane, Aromadendrene epoxide, Mezotrin, N,N'-bis(phenylisopropyl)tetramethylenediamine, Mesotrin |
| Compound Name | decahydro-1,1,7-trimethylspiro[4H-cycloprop[e]azulene-4,2'-oxirane] |
| Kingdom | Organic compounds |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -3.5246071999999993 |
| Inchi | InChI=1S/C15H24O/c1-9-4-5-10-12(9)13-11(14(13,2)3)6-7-15(10)8-16-15/h9-13H,4-8H2,1-3H3 |
| Smiles | CC1CCC2C1C3C(C3(C)C)CCC24CO4 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 5,10-cycloaromadendrane sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all