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

C19H23ClO5S — CID 23889885

IUPAC4-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-3-chlorophenol
SMILESCOCC1=C2[C@@H](CC/C(C)=C/c3ccc(O)cc3Cl)OC[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C19H23ClO5S/c1-12(7-13-4-5-15(21)8-16(13)20)3-6-17-19-14(9-24-2)11-26(22,23)18(19)10-25-17/h4-5,7-8,17-18,21H,3,6,9-11H2,1-2H3/b12-7+/t17-,18+/m1/s1
InChIKeyIUKSOQRNMCZKPU-JVGUAYRASA-N
MW398.91 g/mol
LogP3.37
Rot. Bonds6

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

4-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-3-chlorophenol (PubChem CID 23889885) has the molecular formula C19H23ClO5S and a molecular weight of 398.91 g/mol. Its IUPAC name is 4-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-3-chlorophenol.

Molecular Properties

Compound Name4-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-3-chlorophenol
PubChem CID23889885
Molecular FormulaC19H23ClO5S
Molecular Weight398.91 g/mol
Exact Mass398.10
IUPAC Name4-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-3-chlorophenol
SMILESCOCC1=C2[C@@H](CC/C(C)=C/c3ccc(O)cc3Cl)OC[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C19H23ClO5S/c1-12(7-13-4-5-15(21)8-16(13)20)3-6-17-19-14(9-24-2)11-26(22,23)18(19)10-25-17/h4-5,7-8,17-18,21H,3,6,9-11H2,1-2H3/b12-7+/t17-,18+/m1/s1
InChIKeyIUKSOQRNMCZKPU-JVGUAYRASA-N
XLogP3.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-3-chlorophenol?
The IUPAC name of 4-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-3-chlorophenol (CID 23889885) is 4-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-3-chlorophenol.
What is the SMILES notation for 4-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-3-chlorophenol?
The canonical SMILES for 4-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-3-chlorophenol is COCC1=C2[C@@H](CC/C(C)=C/c3ccc(O)cc3Cl)OC[C@@H]2S(=O)(=O)C1.
What is the InChIKey of 4-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-3-chlorophenol?
The InChIKey is IUKSOQRNMCZKPU-JVGUAYRASA-N. The full InChI is InChI=1S/C19H23ClO5S/c1-12(7-13-4-5-15(21)8-16(13)20)3-6-17-19-14(9-24-2)11-26(22,23)18(19)10-25-17/h4-5,7-8,17-18,21H,3,6,9-11H2,1-2H3/b12-7+/t17-,18+/m1/s1.
What are the key properties of 4-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-3-chlorophenol?
4-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-3-chlorophenol has a molecular weight of 398.91 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-3-chlorophenol is sourced from PubChem (CID 23889885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).