4-[(E)-4-[(4R,6aR)-3-methyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-2,6-dimethylphenol

C20H26O4S — CID 23862107

IUPAC4-[(E)-4-[(4R,6aR)-3-methyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-2,6-dimethylphenol
SMILESCC1=C2[C@@H](CC/C(C)=C/c3cc(C)c(O)c(C)c3)OC[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C20H26O4S/c1-12(7-16-8-13(2)20(21)14(3)9-16)5-6-17-19-15(4)11-25(22,23)18(19)10-24-17/h7-9,17-18,21H,5-6,10-11H2,1-4H3/b12-7+/t17-,18+/m1/s1
InChIKeyFCLMYIDMNYPHBQ-JVGUAYRASA-N
MW362.49 g/mol
LogP3.70
Rot. Bonds4

About 4-[(E)-4-[(4R,6aR)-3-methyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-2,6-dimethylphenol

4-[(E)-4-[(4R,6aR)-3-methyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-2,6-dimethylphenol (PubChem CID 23862107) has the molecular formula C20H26O4S and a molecular weight of 362.49 g/mol. Its IUPAC name is 4-[(E)-4-[(4R,6aR)-3-methyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[(E)-4-[(4R,6aR)-3-methyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-2,6-dimethylphenol
PubChem CID23862107
Molecular FormulaC20H26O4S
Molecular Weight362.49 g/mol
Exact Mass362.16
IUPAC Name4-[(E)-4-[(4R,6aR)-3-methyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-2,6-dimethylphenol
SMILESCC1=C2[C@@H](CC/C(C)=C/c3cc(C)c(O)c(C)c3)OC[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C20H26O4S/c1-12(7-16-8-13(2)20(21)14(3)9-16)5-6-17-19-15(4)11-25(22,23)18(19)10-24-17/h7-9,17-18,21H,5-6,10-11H2,1-4H3/b12-7+/t17-,18+/m1/s1
InChIKeyFCLMYIDMNYPHBQ-JVGUAYRASA-N
XLogP3.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[(E)-4-[(4R,6aR)-3-methyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-2,6-dimethylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-[(4R,6aR)-3-methyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-2,6-dimethylphenol?
The IUPAC name of 4-[(E)-4-[(4R,6aR)-3-methyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-2,6-dimethylphenol (CID 23862107) is 4-[(E)-4-[(4R,6aR)-3-methyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[(E)-4-[(4R,6aR)-3-methyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[(E)-4-[(4R,6aR)-3-methyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-2,6-dimethylphenol is CC1=C2[C@@H](CC/C(C)=C/c3cc(C)c(O)c(C)c3)OC[C@@H]2S(=O)(=O)C1.
What is the InChIKey of 4-[(E)-4-[(4R,6aR)-3-methyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-2,6-dimethylphenol?
The InChIKey is FCLMYIDMNYPHBQ-JVGUAYRASA-N. The full InChI is InChI=1S/C20H26O4S/c1-12(7-16-8-13(2)20(21)14(3)9-16)5-6-17-19-15(4)11-25(22,23)18(19)10-24-17/h7-9,17-18,21H,5-6,10-11H2,1-4H3/b12-7+/t17-,18+/m1/s1.
What are the key properties of 4-[(E)-4-[(4R,6aR)-3-methyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-2,6-dimethylphenol?
4-[(E)-4-[(4R,6aR)-3-methyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-2,6-dimethylphenol has a molecular weight of 362.49 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-[(4R,6aR)-3-methyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-2,6-dimethylphenol is sourced from PubChem (CID 23862107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).