alpha-Phellandrene epoxide
PubChem CID: 527087
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| Compound Synonyms | .alpha.-phellandrene epoxide, 1-methyl-4-propan-2-yl-7-oxabicyclo(4.1.0)hept-2-ene, 1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]hept-2-ene, alpha-Phellandrene epoxide, 288393-04-4 |
|---|---|
| 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 | C1CCC2CC2C1 |
| Np Classifier Class | Monocyclic monoterpenoids |
| Deep Smiles | CCCC=CCCC6)O3))C)))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Epoxides |
| Scaffold Graph Node Level | C1CCC2OC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 195.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]hept-2-ene |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C1=CC2OC2CC1 |
| Inchi Key | YYOYQZIEGSUHQG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | α-phellandrene epoxide |
| Esol Class | Soluble |
| Functional Groups | CC12C=CCCC1O2 |
| Compound Name | alpha-Phellandrene epoxide |
| 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 |
| Inchi | InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h4-5,7-9H,6H2,1-3H3 |
| Smiles | CC(C)C1CC2C(O2)(C=C1)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Abies Nephrolepis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1461 - 2. Outgoing r'ship
FOUND_INto/from Aframomum Melegueta (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1554 - 3. Outgoing r'ship
FOUND_INto/from Crithmum Maritimum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9712220 - 4. Outgoing r'ship
FOUND_INto/from Schinus Molle (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9700813 - 5. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1632228