4-(4-hydroxy-2-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one

C20H20O6S — CID 142642921

IUPAC4-(4-hydroxy-2-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCOc1cc(O)ccc1C1=C(c2ccc(S(C)(=O)=O)cc2)OC(C)(C)C1=O
InChIInChI=1S/C20H20O6S/c1-20(2)19(22)17(15-10-7-13(21)11-16(15)25-3)18(26-20)12-5-8-14(9-6-12)27(4,23)24/h5-11,21H,1-4H3
InChIKeyCHCISLOZYOMVIF-UHFFFAOYSA-N
MW388.44 g/mol
LogP3.05
Rot. Bonds4

About 4-(4-hydroxy-2-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one

4-(4-hydroxy-2-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one (PubChem CID 142642921) has the molecular formula C20H20O6S and a molecular weight of 388.44 g/mol. Its IUPAC name is 4-(4-hydroxy-2-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one.

Molecular Properties

Compound Name4-(4-hydroxy-2-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
PubChem CID142642921
Molecular FormulaC20H20O6S
Molecular Weight388.44 g/mol
Exact Mass388.10
IUPAC Name4-(4-hydroxy-2-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCOc1cc(O)ccc1C1=C(c2ccc(S(C)(=O)=O)cc2)OC(C)(C)C1=O
InChIInChI=1S/C20H20O6S/c1-20(2)19(22)17(15-10-7-13(21)11-16(15)25-3)18(26-20)12-5-8-14(9-6-12)27(4,23)24/h5-11,21H,1-4H3
InChIKeyCHCISLOZYOMVIF-UHFFFAOYSA-N
XLogP3.05
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-2-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The IUPAC name of 4-(4-hydroxy-2-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one (CID 142642921) is 4-(4-hydroxy-2-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one.
What is the SMILES notation for 4-(4-hydroxy-2-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The canonical SMILES for 4-(4-hydroxy-2-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one is COc1cc(O)ccc1C1=C(c2ccc(S(C)(=O)=O)cc2)OC(C)(C)C1=O.
What is the InChIKey of 4-(4-hydroxy-2-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The InChIKey is CHCISLOZYOMVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6S/c1-20(2)19(22)17(15-10-7-13(21)11-16(15)25-3)18(26-20)12-5-8-14(9-6-12)27(4,23)24/h5-11,21H,1-4H3.
What are the key properties of 4-(4-hydroxy-2-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
4-(4-hydroxy-2-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one has a molecular weight of 388.44 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-2-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one is sourced from PubChem (CID 142642921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).