2,10-Epoxypinane
PubChem CID: 93046
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| Compound Synonyms | 2,10-Epoxypinane, 6931-54-0, beta-Pinene oxide, 6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane], beta-Pinene epoxide, Pinane, 2,10-epoxy-, .beta.-Pinene oxide, CCRIS 3760, Spiro[bicyclo[3.1.1]heptane-2,2'-oxirane], 6,6-dimethyl-, (+)-Beta-Pinene oxide, EINECS 230-055-8, BRN 0105830, Spiro(bicyclo(3.1.1)heptane-2,2'-oxirane), 6,6-dimethyl-, DTXSID70863962, 5-17-01-00423 (Beilstein Handbook Reference), 6,6-dimethylspiro(bicyclo(3.1.1)heptane-2,2'-oxirane), ss-Pinenoxyd, beta pinene oxide, .beta.-Pinene epoxide, SCHEMBL260525, DTXCID90219301, GAA93154, AKOS006227869, NS00012358, G47255, EN300-1601456, Z1198147162, 230-055-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2(CC2)C2CC1C2 |
| Np Classifier Class | Pinane monoterpenoids |
| Deep Smiles | CCC)CCCCC6C6))CO3 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2(CO2)C2CC1C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 209.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane] |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C1CC2(CO2)C2CC1C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OUXAABAEPHHZPC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -3.373 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.721 |
| Synonyms | beta-pinene oxide, β-pinene oxide |
| Esol Class | Soluble |
| Functional Groups | CC1(C)CO1 |
| Compound Name | 2,10-Epoxypinane |
| Prediction Hob Swissadme | 0.0 |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.0816694 |
| Inchi | InChI=1S/C10H16O/c1-9(2)7-3-4-10(6-11-10)8(9)5-7/h7-8H,3-6H2,1-2H3 |
| Smiles | CC1(C2CCC3(C1C2)CO3)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
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FOUND_INto/from Abrus Pulchellus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Myriantha (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699188 - 3. Outgoing r'ship
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FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699646 - 5. Outgoing r'ship
FOUND_INto/from Cotinus Coggygria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1456 - 6. Outgoing r'ship
FOUND_INto/from Cymbopogon Citratus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643689 - 7. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Hemidesmus Indicus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.985 - 9. Outgoing r'ship
FOUND_INto/from Inula Cappa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1090935 - 10. Outgoing r'ship
FOUND_INto/from Juniperus Excelsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698036 - 11. Outgoing r'ship
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FOUND_INto/from Pinus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1038090 - 15. Outgoing r'ship
FOUND_INto/from Pseudotsuga Menziesii (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200011/12)15:6<434::aid-ffj935>3.0.co;2-0 - 16. Outgoing r'ship
FOUND_INto/from Thymus Pulegioides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644041