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

C25H20O6 — CID 11742628

IUPAC3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1
InChIInChI=1S/C25H20O6/c1-28-19-10-8-18(9-11-19)25(27)20(13-16-5-3-2-4-6-16)23(24(26)31-25)17-7-12-21-22(14-17)30-15-29-21/h2-12,14,27H,13,15H2,1H3
InChIKeyJZHLIUOZBXWYGJ-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.82
Rot. Bonds5

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

3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (PubChem CID 11742628) has the molecular formula C25H20O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
PubChem CID11742628
Molecular FormulaC25H20O6
Molecular Weight416.43 g/mol
Exact Mass416.13
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1
InChIInChI=1S/C25H20O6/c1-28-19-10-8-18(9-11-19)25(27)20(13-16-5-3-2-4-6-16)23(24(26)31-25)17-7-12-21-22(14-17)30-15-29-21/h2-12,14,27H,13,15H2,1H3
InChIKeyJZHLIUOZBXWYGJ-UHFFFAOYSA-N
XLogP3.82
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (CID 11742628) is 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methoxyphenyl)furan-2-one is COc1ccc(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-methoxyphenyl)furan-2-one?
The InChIKey is JZHLIUOZBXWYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O6/c1-28-19-10-8-18(9-11-19)25(27)20(13-16-5-3-2-4-6-16)23(24(26)31-25)17-7-12-21-22(14-17)30-15-29-21/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-methoxyphenyl)furan-2-one?
3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methoxyphenyl)furan-2-one has a molecular weight of 416.43 g/mol, XLogP of 3.82, 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-methoxyphenyl)furan-2-one is sourced from PubChem (CID 11742628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).