3,6-Dimethyleneoctahydro-1-benzofuran
PubChem CID: 584863
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| Compound Synonyms | XPDXSIYURCKZBY-UHFFFAOYSA-N, 3,6-Dimethyleneoctahydro-1-benzofuran # |
|---|---|
| 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 | CC1CCC2C(C)CCC2C1 |
| Deep Smiles | C=CCCCCC6)OCC5=C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzofurans |
| Scaffold Graph Node Level | CC1CCC2C(C)COC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 205.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,6-dimethylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O |
| Scaffold Graph Node Bond Level | C=C1CCC2C(=C)COC2C1 |
| Inchi Key | XPDXSIYURCKZBY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 3,9-epoxy-p-menta-1,8(10)-diene, 3,9-epoxy-p-mentha-1,8(10)-diene |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C, COC |
| Compound Name | 3,6-Dimethyleneoctahydro-1-benzofuran |
| Exact Mass | 150.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 150.22 |
| 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/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h9-10H,1-6H2 |
| Smiles | C=C1CCC2C(C1)OCC2=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 Aegle Marmelos (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1653796 - 2. Outgoing r'ship
FOUND_INto/from Citrus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1790 - 3. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1790 - 4. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1790 - 5. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1321504