Theaspirane
PubChem CID: 61953
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| Compound Synonyms | Theaspirane, 36431-72-8, 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-ene, 1-Oxaspiro[4.5]dec-6-ene, 2,6,10,10-tetramethyl-, 169102-88-9, (+/-)-Theaspirane, theaspirane Is I, cis-Theaspirane, Theaspirane A, Theaspirane B, theaspirane, I, theaspirane, II, 2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-ene, theaspirane Is II, FEMA No. 3774, DTXSID3047055, CHEBI:89598, 2,6,10,10-Tetramethyl-1-oxaspiro(4.5)dec-6-ene, EINECS 253-031-9, 1-Oxaspiro-2,6,10,10-tetramethyl(4.5)dec-6-ene, DTXCID1027055, FEMA 3774, 7371A7GT6E, 1-Oxaspiro(4.5)dec-6-ene, 2,6,10,10-tetramethyl-, 2,6,6,10-tetramethyl-1-oxaspiro(4.5)dec-9-ene, 1-Oxaspiro-(4,5)-2,6,10,10-tetramethyl-6-decene, 1-Oxaspiro-[4,5]-2,6,10,10-tetramethyl-6-decene, 1-oxaspiro-2,6,10,10-tetramethyl[4.5]dec-6-ene, UNII-7371A7GT6E, MFCD00085214, Theaspirane (Isomer 1), Theaspirane (Isomer 2), THEASPIRANE [FHFI], 6,9-Epoxy-4-megastigmene, SCHEMBL140967, CHEMBL3185445, Tox21_302289, AKOS015902001, CS-W010641, DS-3982, NCGC00256059-01, CAS-36431-72-8, DB-003238, NS00013236, 2,6,10,10-tetramethyl-oxa-spiro-dec-6-ene, (+/-)-Theaspirane, technical, >=90% (GC), D70274, 1-Oxaspiro4.5dec-6-ene, 2,6,10,10-tetramethyl-, 2,6,10,10-Tetramethyl-1-oxa-spiro[4.5]dec-6-ene, Q27161796, 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-ene, 9CI, 253-031-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2(CC1)CCCC2 |
| Np Classifier Class | Apocarotenoids(ε-), Megastigmanes |
| Deep Smiles | CCCCCO5)C=CCCC6C)C)))))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Tetrahydrofurans |
| Description | Constituent of raspberry, yellow passion fruit, tea, wine grape, white wine, quince, cherimoya and black chokeberry. Flavouring ingredient [DFC]. Theaspirane is found in many foods, some of which are fruits, red raspberry, alcoholic beverages, and tea. |
| Scaffold Graph Node Level | C1CCC2(CC1)CCCO2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 264.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q16236 |
| Iupac Name | 2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-ene |
| Class | Tetrahydrofurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.0 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H22O |
| Scaffold Graph Node Bond Level | C1=CC2(CCC1)CCCO2 |
| Inchi Key | GYUZHTWCNKINPY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | (+/-)-Theaspirane, 1-Oxaspiro-2,6,10,10-tetramethyl(4.5)dec-6-ene, 2,6,10,10-Tetramethyl-1-oxa-spiro[4.5]dec-6-ene, 2,6,10,10-Tetramethyl-1-oxaspiro(4.5)dec-6-ene, 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-ene, 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-ene, 9CI, 2,6,10,10-Tetramethyl-oxa-spiro-dec-6-ene, 6,9-Epoxy-4-megastigmene, cis-Theaspirane, FEMA 3774, Theaspirane a, Theaspirane b, Theaspirane is I, Theaspirane is II, Theaspirane, I, Theaspirane, II, 1-Oxaspiro-2,6,10,10-tetramethyl[4.5]dec-6-ene, 1-Oxaspiro-[4,5]-2,6,10,10-tetramethyl-6-decene, 2,6,6,10-Tetramethyl-1-oxaspiro(4.5)dec-9-ene, (+/-)-theaspirane, 1-oxaspiro-2,6,10,10-Tetramethyl(4.5)dec-6-ene, 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-ene, 9ci, theaspirane, theaspirane i, theaspirane-a |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC |
| Compound Name | Theaspirane |
| Kingdom | Organic compounds |
| Exact Mass | 194.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 194.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H22O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h6,11H,5,7-9H2,1-4H3 |
| Smiles | CC1CCC2(O1)C(=CCCC2(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Tetrahydrofurans |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2017.1322008 - 3. Outgoing r'ship
FOUND_INto/from Phyllanthus Muellerianus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1623721 - 4. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Teucrium Quadrifarium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1141067