2H-Cyclopropa[g]benzofuran, 4,5,5a,6,6a,6b-hexahydro-4,4,6b-trimethyl-2-(1-methylethenyl)-
PubChem CID: 608879
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| Compound Synonyms | 2H-Cyclopropa[g]benzofuran, 4,5,5a,6,6a,6b-hexahydro-4,4,6b-trimethyl-2-(1-methylethenyl)-, SJTHETFPSIDLEK-UHFFFAOYSA-N, 2-Isopropenyl-4,4,6b-trimethyl-4,5,5a,6,6a,6b-hexahydro-2H-cyclopropa[g][1]benzofuran #, 102681-49-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3CC3C2C1 |
| Np Classifier Class | Cycloeudesmane sesquiterpenoids |
| Deep Smiles | CC=C)CC=CCO5)C)CCC3CC7C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Dihydrofurans |
| Scaffold Graph Node Level | C1CC2CCC3CC3C2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,4,6b-trimethyl-2-prop-1-en-2-yl-5,5a,6,6a-tetrahydro-2H-cyclopropa[g][1]benzofuran |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C1=C2CCC3CC3C2OC1 |
| Inchi Key | SJTHETFPSIDLEK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2-isopropenyl-4,4,6b-trimethyl-4,5,5a,6,6a,6b-hexahydro-2h-cyclopropa[g][1]benzofuran |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, COC |
| Compound Name | 2H-Cyclopropa[g]benzofuran, 4,5,5a,6,6a,6b-hexahydro-4,4,6b-trimethyl-2-(1-methylethenyl)- |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O/c1-9(2)12-7-13-14(3,4)8-10-6-11(10)15(13,5)16-12/h7,10-12H,1,6,8H2,2-5H3 |
| Smiles | CC(=C)C1C=C2C(CC3CC3C2(O1)C)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1098/rsos.190211