1-Isobutyl-7,7-dimethyl-octahydro-isobenzofuran-3a-ol
PubChem CID: 597971
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1-Isobutyl-7,7-dimethyl-octahydro-isobenzofuran-3a-ol, NNNNPTIIXQMRPR-UHFFFAOYSA-N, 1-Isobutyl-7,7-dimethylhexahydro-2-benzofuran-3a(3H)-ol # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Deep Smiles | CCCCOCCC5CC)C)CCC6)))))O))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Isobenzofurans |
| Scaffold Graph Node Level | C1CCC2COCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 259.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,7-dimethyl-1-(2-methylpropyl)-1,3,4,5,6,7a-hexahydro-2-benzofuran-3a-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H26O2 |
| Scaffold Graph Node Bond Level | C1CCC2COCC2C1 |
| Inchi Key | NNNNPTIIXQMRPR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1-isobutyl-7,7-dimethyl-octahydro-isobenzofuran-3a-ol |
| Esol Class | Soluble |
| Functional Groups | CO, COC |
| Compound Name | 1-Isobutyl-7,7-dimethyl-octahydro-isobenzofuran-3a-ol |
| Exact Mass | 226.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 226.35 |
| 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/C14H26O2/c1-10(2)8-11-12-13(3,4)6-5-7-14(12,15)9-16-11/h10-12,15H,5-9H2,1-4H3 |
| Smiles | CC(C)CC1C2C(CCCC2(CO1)O)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Marsilea Quadrifolia (Plant) Rel Props:Reference:ISBN:9770972795006