3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methylsulfanylphenyl)furan-2-one

C25H20O5S — CID 10622616

IUPAC3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methylsulfanylphenyl)furan-2-one
SMILESCSc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1
InChIInChI=1S/C25H20O5S/c1-31-19-10-8-18(9-11-19)25(27)20(13-16-5-3-2-4-6-16)23(24(26)30-25)17-7-12-21-22(14-17)29-15-28-21/h2-12,14,27H,13,15H2,1H3
InChIKeyBPTJMXBDLHQLJL-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.54
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methylsulfanylphenyl)furan-2-one

3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methylsulfanylphenyl)furan-2-one (PubChem CID 10622616) has the molecular formula C25H20O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methylsulfanylphenyl)furan-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methylsulfanylphenyl)furan-2-one
PubChem CID10622616
Molecular FormulaC25H20O5S
Molecular Weight432.50 g/mol
Exact Mass432.10
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methylsulfanylphenyl)furan-2-one
SMILESCSc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1
InChIInChI=1S/C25H20O5S/c1-31-19-10-8-18(9-11-19)25(27)20(13-16-5-3-2-4-6-16)23(24(26)30-25)17-7-12-21-22(14-17)29-15-28-21/h2-12,14,27H,13,15H2,1H3
InChIKeyBPTJMXBDLHQLJL-UHFFFAOYSA-N
XLogP4.54
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

PD-155080
CID 11742628
CI 1020
CID 9870830
5-Hydroxy-3-(7-methoxy-benzo[1,3]dioxol-5-yl)-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one
CID 10530409
5-Hydroxy-3-(7-methoxy-benzo[1,3]dioxol-5-yl)-5-(4-methoxy-3-methyl-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one
CID 10602743
3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-3-methyl-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one
CID 10815823
Sodium 3-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]propane-1-sulfonate
CID 23690609
5-{5-[4-Benzo[1,3]dioxol-5-yl-2-hydroxy-2-(4-methoxy-phenyl)-5-oxo-2,5-dihydro-furan-3-ylmethyl]-2,3-dimethoxy-phenoxy}-pentanoic acid
CID 10555424
3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-triethoxy-benzyl)-5H-furan-2-one
CID 10674176
5-{5-[4-Benzo[1,3]dioxol-5-yl-2-hydroxy-2-(4-methoxy-phenyl)-5-oxo-2,5-dihydro-furan-3-ylmethyl]-2,3-dimethoxy-phenoxy}-pentanoic acid methyl ester
CID 10722385
4-{5-[4-Benzo[1,3]dioxol-5-yl-2-hydroxy-2-(4-methoxy-phenyl)-5-oxo-2,5-dihydro-furan-3-ylmethyl]-2,3-dimethoxy-phenoxy}-butyric acid
CID 10769526
2-{4-[4-(Benzo[1,3]dioxol-5-yl)-2-hydroxy-5-oxo-3-(3,4,5-trimethoxybenzyl)-2,5-dihydro-furan-2-yl]phenoxy}ethyl 4-methylbenzenesulfonate
CID 46228118
3-Benzo[1,3]dioxol-5-yl-4-[3-(2-fluoroethoxy)-4,5-dimethoxybenzyl]-5-hydroxy-5-(4-methoxyphenyl)-5H-furan-2-one
CID 45257114

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methylsulfanylphenyl)furan-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methylsulfanylphenyl)furan-2-one (CID 10622616) is 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methylsulfanylphenyl)furan-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methylsulfanylphenyl)furan-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methylsulfanylphenyl)furan-2-one is CSc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methylsulfanylphenyl)furan-2-one?
The InChIKey is BPTJMXBDLHQLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O5S/c1-31-19-10-8-18(9-11-19)25(27)20(13-16-5-3-2-4-6-16)23(24(26)30-25)17-7-12-21-22(14-17)29-15-28-21/h2-12,14,27H,13,15H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methylsulfanylphenyl)furan-2-one?
3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methylsulfanylphenyl)furan-2-one has a molecular weight of 432.50 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methylsulfanylphenyl)furan-2-one is sourced from PubChem (CID 10622616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).