4-Hydroxy-3a,7a-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1(3H)-one
PubChem CID: 41054
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| Compound Synonyms | 54346-06-4, 4-Hydroxy-3a,7a-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1(3H)-one, DTXSID70969438, OJIVYGKPLDUBGL-UHFFFAOYSA-N, 1(3H)-Isobenzofuranone, 3a,4,5,7a-tetrahydro-4-hydroxy-3a,7a-dimethyl-, (3aalpha,4beta,7aalpha)-, 4-Hydroxy-3a,7a-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1(3H)-one #, 1(3H)-Isobenzofuranone, 3a,4,5,7a-tetrahydro-4-hydroxy-3a,7a-dimethyl-, (3a.alpha.,4.beta.,7a.alpha.)-(.+/-.)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC12 |
| Deep Smiles | OCCC=CCC6C)COC5=O)))))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Isobenzofurans |
| Scaffold Graph Node Level | OC1OCC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 284.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-3a,7a-dimethyl-4,5-dihydro-3H-2-benzofuran-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O3 |
| Scaffold Graph Node Bond Level | O=C1OCC2CCC=CC12 |
| Inchi Key | OJIVYGKPLDUBGL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1(3h)-isobenzofuranone,3a,4,5,7a-tetrahydro-4-hydroxy-3a,7a-dimethyl-,(3aα,4β,7aα)-(.+/-.)- |
| Esol Class | Very soluble |
| Functional Groups | CC=CC, CO, COC(C)=O |
| Compound Name | 4-Hydroxy-3a,7a-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1(3H)-one |
| Exact Mass | 182.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 182.22 |
| 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/C10H14O3/c1-9-5-3-4-7(11)10(9,2)6-13-8(9)12/h3,5,7,11H,4,6H2,1-2H3 |
| Smiles | CC12COC(=O)C1(C=CCC2O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Leucanthemum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1388751