6-Oxabicyclo(3.2.1)oct-3-ene, 4,7,7-trimethyl-
PubChem CID: 101153
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| Compound Synonyms | Pinol, 4,7,7-trimethyl-6-oxabicyclo[3.2.1]oct-3-ene, 2437-97-0, xi-Pinol, p-Menth-1-ene, 6,8-epoxy-, EINECS 219-446-4, NSC 407159, 6-Oxabicyclo[3.2.1]oct-3-ene, 4,7,7-trimethyl-, AI3-22990, DTXSID90871443, 4,7,7-Trimethyl-6-oxabicyclo(3.2.1)oct-3-ene, 6-Oxabicyclo(3.2.1)oct-3-ene, 4,7,7-trimethyl-, dl-4,7,7-Trimethyl-6-oxabicyclo(3.2.1)oct-3-ene, p-Menth-1-ene,8-epoxy-, SCHEMBL221186, 6,8-Epoxymenth-1-ene (Pinol), DTXCID20819111, CHEBI:171932, NSC407159, p-Menth-1-ene, 6,8-epoxy-(8CI), NSC-407159, NS00047646, 6-Oxabicyclo[3.2.1]oct-3-ene,7,7-trimethyl-, 4,7,7-trimethyl-6-oxabicyclo[3,2,1)oct-3-ene, 219-446-4 |
|---|---|
| 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 | C1CC2CCC(C1)C2 |
| Np Classifier Class | Menthane monoterpenoids |
| Deep Smiles | CC=CCCCC6OC5C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Tetrahydrofurans |
| Description | Isolated from lime oil (Citrus aurantifolia). xi-Pinol is found in citrus. |
| Scaffold Graph Node Level | C1CC2COC(C1)C2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 203.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,7,7-trimethyl-6-oxabicyclo[3.2.1]oct-3-ene |
| Class | Tetrahydrofurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.7 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C1=CC2CC(C1)CO2 |
| Inchi Key | SKBXVAOMEVOTGJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | pinol |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, COC |
| Compound Name | 6-Oxabicyclo(3.2.1)oct-3-ene, 4,7,7-trimethyl- |
| Kingdom | Organic compounds |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| 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/C10H16O/c1-7-4-5-8-6-9(7)11-10(8,2)3/h4,8-9H,5-6H2,1-3H3 |
| Smiles | CC1=CCC2CC1OC2(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Tetrahydrofurans |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100606 - 2. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699624 - 3. Outgoing r'ship
FOUND_INto/from Rhus Coriaria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080408