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

C26H22O8S — CID 10767505

IUPAC3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methylsulfonylphenyl)methyl]furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H22O8S/c1-31-19-8-6-18(7-9-19)26(28)21(13-16-3-10-20(11-4-16)35(2,29)30)24(25(27)34-26)17-5-12-22-23(14-17)33-15-32-22/h3-12,14,28H,13,15H2,1-2H3
InChIKeyIBHRHASLMMYFEZ-UHFFFAOYSA-N
MW494.52 g/mol
LogP3.23
Rot. Bonds6

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

3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methylsulfonylphenyl)methyl]furan-2-one (PubChem CID 10767505) has the molecular formula C26H22O8S and a molecular weight of 494.52 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methylsulfonylphenyl)methyl]furan-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methylsulfonylphenyl)methyl]furan-2-one
PubChem CID10767505
Molecular FormulaC26H22O8S
Molecular Weight494.52 g/mol
Exact Mass494.10
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methylsulfonylphenyl)methyl]furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H22O8S/c1-31-19-8-6-18(7-9-19)26(28)21(13-16-3-10-20(11-4-16)35(2,29)30)24(25(27)34-26)17-5-12-22-23(14-17)33-15-32-22/h3-12,14,28H,13,15H2,1-2H3
InChIKeyIBHRHASLMMYFEZ-UHFFFAOYSA-N
XLogP3.23
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methylsulfonylphenyl)methyl]furan-2-one with MolForge

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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
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
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-(1,3-Benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-phenylfuran-2-one
CID 345351
3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(4-methyl-benzyl)-5H-furan-2-one
CID 9845562
(3-Fluoro-phenyl)-[6-(4-methanesulfonyl-phenyl)-benzo[1,3]dioxol-5-yl]-methanone
CID 9865599
3-Benzo[1,3]dioxol-5-yl-5-hydroxy-4-(4-methoxy-3-methyl-benzyl)-5-(4-methoxy-phenyl)-5H-furan-2-one
CID 9890440
3-Benzo[1,3]dioxol-5-yl-4-cyclohexylmethyl-5-hydroxy-5-(4-methoxy-phenyl)-5H-furan-2-one
CID 9932004
4-[4-Benzo[1,3]dioxol-5-yl-2-hydroxy-2-(4-methoxy-phenyl)-5-oxo-2,5-dihydro-furan-3-ylmethyl]-benzoic acid methyl ester
CID 9934580
3-Benzo[1,3]dioxol-5-yl-5-hydroxy-4-(4-methoxy-benzyl)-5-(4-methoxy-phenyl)-5H-furan-2-one
CID 9955200

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methylsulfonylphenyl)methyl]furan-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methylsulfonylphenyl)methyl]furan-2-one (CID 10767505) is 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methylsulfonylphenyl)methyl]furan-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methylsulfonylphenyl)methyl]furan-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methylsulfonylphenyl)methyl]furan-2-one is COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methylsulfonylphenyl)methyl]furan-2-one?
The InChIKey is IBHRHASLMMYFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O8S/c1-31-19-8-6-18(7-9-19)26(28)21(13-16-3-10-20(11-4-16)35(2,29)30)24(25(27)34-26)17-5-12-22-23(14-17)33-15-32-22/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-methylsulfonylphenyl)methyl]furan-2-one?
3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methylsulfonylphenyl)methyl]furan-2-one has a molecular weight of 494.52 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-methylsulfonylphenyl)methyl]furan-2-one is sourced from PubChem (CID 10767505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).