Tetrahydro-4-methyl-2-(2-methylprop-1-enyl)pyran
PubChem CID: 27866
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| Compound Synonyms | 16409-43-1, Rose oxide, 4-Methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran, Rosenoxide, Rosoxide, 4-methyl-2-(2-methylprop-1-enyl)oxane, 2H-Pyran, tetrahydro-4-methyl-2-(2-methyl-1-propen-1-yl)-, 4-methyl-2-(2-methylpropenyl)tetrahydro-2h-pyran, 2H-Pyran, tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-, Fema 3236, Tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran, Tetrahydro-4-methyl-2-(2-methylprop-1-enyl)pyran, MFCD00036607, Pyran, tetrahydro-4-methyl-2-(2-methylpropenyl)-, Pyran, 2-(2-methyl-1-propenyl)-4-methyltetrahydro-, 4-Methyl-2-(2-methyl-1-propenyl)tetrahydro-2H-pyran, DTXSID1051771, PYRAN, TETRAHYDRO-2-(2-METHYL-1-PROPENYL)-4-METHYL-, 4-methyl-2-(2-methylprop-1-en-1-yl)oxane, 2H-Pyran, tetrahydro-4-methyl-2-(2-methylpropenyl)-, Tetrahydro-4-methyl-2-[2-methyl-1-propenyl]-2H-pyran, Rose oxide L, (Z)-Rose oxide, FEMA No. 3236, EINECS 240-457-5, BRN 0111348, Rosenoxid, rose_oxide, Rose oxide levo, cis Rose oxide, Rose oxide cis, laevo-rose oxide, UNII-4O51437J50, 4-methyl-2-(2-methylprop-1-enyl)tetrahydropyran, Tetrahydro-4-methyl-2-(2-methylpropen-1-yl)pyran, Rose oxide , I, Tetrahydro-4-methyl-2-(2-methylpropenyl)-2H-pyran, 5-17-01-00256 (Beilstein Handbook Reference), SCHEMBL583714, isobutenyl methyltetrahydropyran, (4S)-2-(2-Methyl-1-propenyl)-4-methyltetrahydropyran, DTXCID0030326, CHEBI:90075, 2-Isobutenyl-4-methyltetrahydropyran, Tox21_303917, (+)-Rose oxide, analytical standard, (-)-Rose oxide, analytical standard, STL562853, AKOS006230485, NCGC00357165-01, DS-16478, SY052080, CAS-16409-43-1, DB-064521, 4O51437J50, CS-0155167, M2363, NS00013183, D91592, EN300-296303, 4-Methyl-2-(2-methyl-1-propenyl)tetrahydropyran, Q417155, 4-methyl-2-(2-methylprop-1-enyl)tetrahydro-2h-pyran, Tetrahydro-4-methyl-2-(2-methyl-1-propenyl)pyran, 9CI, Rose oxide 4-Methyl-2-(2-methyl-1-propenyl)-tetrahydropyran |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | CCCCOCC6)C=CC)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Oxanes |
| Description | Flavouring compound [Flavornet] |
| Scaffold Graph Node Level | C1CCOCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 145.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methyl-2-(2-methylprop-1-enyl)oxane |
| Prediction Hob | 1.0 |
| Class | Oxanes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZCBTSFUTPZVKJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -2.927 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.106 |
| Synonyms | (z)-rose oxide, 2-Isobutenyl-4-methyltetrahydropyran, Cis rose oxide, FEMA 3236, Rose oxide , I, Rose oxide cis, Rose oxide levo, Tetrahydro-4-methyl-2-(2-methyl-1-propenyl)pyran, 9CI, Tetrahydro-4-methyl-2-[2-methyl-1-propenyl]-2H-pyran, (e)-rose oxide, (t)-rose oxide, Rose oxide, II, 4-Methyl-2-(2-methyl-1-propenyl)tetrahydro-2H-pyran, Tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran, Tetrahydro-4-methyl-2-(2-methylprop-1-enyl)pyran, Rose-oxide, (Z)-Rose oxide, cis Rose oxide, tetrahydro-4-Methyl-2-(2-methyl-1-propenyl)pyran, 9ci, tetrahydro-4-Methyl-2-[2-methyl-1-propenyl]-2H-pyran, rose oxide |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC |
| Compound Name | Tetrahydro-4-methyl-2-(2-methylprop-1-enyl)pyran |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 154.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 154.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.5510686000000002 |
| Inchi | InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3 |
| Smiles | CC1CCOC(C1)C=C(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Oxanes |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698440 - 2. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698150 - 3. Outgoing r'ship
FOUND_INto/from Dracocephalum Heterophyllum (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Ferula Assafoetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
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FOUND_INto/from Magnolia Sprengeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643781 - 13. Outgoing r'ship
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