1-Oxaspiro(4.5)dec-6-ene, 2,6,10,10-tetramethyl-, (2S,5S)-
PubChem CID: 6431226
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| Compound Synonyms | 66537-39-1, (+)-theaspirane a, 1-Oxaspiro(4.5)dec-6-ene, 2,6,10,10-tetramethyl-, (2S,5S)-, U3NXN11I9X, (2S,5S)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-ene, 1-Oxaspiro(4.5)dec-6-ene, 2,6,10,10-tetramethyl-, (2S-trans)-, (+-)-Theaspirane A, Theaspirane A, (+-)-, UNII-U3NXN11I9X, E-Theaspirane, THEASPIRANE A, (+)-, SCHEMBL13309224, Q27290647 |
|---|---|
| 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 | C[C@H]CC[C@@]O5)C=CCCC6C)C)))))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Oxolanes |
| Scaffold Graph Node Level | C1CCC2(CC1)CCCO2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 264.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,5S)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-ene |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H22O |
| Scaffold Graph Node Bond Level | C1=CC2(CCC1)CCCO2 |
| Inchi Key | GYUZHTWCNKINPY-WCQYABFASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | trans-theaspirane, trans-theaspiranes |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC |
| Compound Name | 1-Oxaspiro(4.5)dec-6-ene, 2,6,10,10-tetramethyl-, (2S,5S)- |
| 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 |
| 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/t11-,13+/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2(O1)C(=CCCC2(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
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FOUND_INto/from Telosma Cordata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080410