3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methyl]furan-2-one

C26H22O6S — CID 10695363

IUPAC3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methyl]furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(SC)cc2)cc1
InChIInChI=1S/C26H22O6S/c1-29-19-8-6-18(7-9-19)26(28)21(13-16-3-10-20(33-2)11-4-16)24(25(27)32-26)17-5-12-22-23(14-17)31-15-30-22/h3-12,14,28H,13,15H2,1-2H3
InChIKeyPLFIEKUAKHVMIM-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.54
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methyl]furan-2-one

3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methyl]furan-2-one (PubChem CID 10695363) has the molecular formula C26H22O6S and a molecular weight of 462.52 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methyl]furan-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methyl]furan-2-one
PubChem CID10695363
Molecular FormulaC26H22O6S
Molecular Weight462.52 g/mol
Exact Mass462.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methyl]furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(SC)cc2)cc1
InChIInChI=1S/C26H22O6S/c1-29-19-8-6-18(7-9-19)26(28)21(13-16-3-10-20(33-2)11-4-16)24(25(27)32-26)17-5-12-22-23(14-17)31-15-30-22/h3-12,14,28H,13,15H2,1-2H3
InChIKeyPLFIEKUAKHVMIM-UHFFFAOYSA-N
XLogP4.54
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methyl]furan-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methyl]furan-2-one (CID 10695363) is 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methyl]furan-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methyl]furan-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methyl]furan-2-one is COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(SC)cc2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methyl]furan-2-one?
The InChIKey is PLFIEKUAKHVMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O6S/c1-29-19-8-6-18(7-9-19)26(28)21(13-16-3-10-20(33-2)11-4-16)24(25(27)32-26)17-5-12-22-23(14-17)31-15-30-22/h3-12,14,28H,13,15H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methyl]furan-2-one?
3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methyl]furan-2-one has a molecular weight of 462.52 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methyl]furan-2-one is sourced from PubChem (CID 10695363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).