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

C26H22O6 — CID 10342643

IUPAC3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methoxy-3-methylphenyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1C
InChIInChI=1S/C26H22O6/c1-16-12-19(9-11-21(16)29-2)26(28)20(13-17-6-4-3-5-7-17)24(25(27)32-26)18-8-10-22-23(14-18)31-15-30-22/h3-12,14,28H,13,15H2,1-2H3
InChIKeyWWMOPKHFPOIUHU-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.13
Rot. Bonds5

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

3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methoxy-3-methylphenyl)furan-2-one (PubChem CID 10342643) has the molecular formula C26H22O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methoxy-3-methylphenyl)furan-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methoxy-3-methylphenyl)furan-2-one
PubChem CID10342643
Molecular FormulaC26H22O6
Molecular Weight430.46 g/mol
Exact Mass430.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methoxy-3-methylphenyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1C
InChIInChI=1S/C26H22O6/c1-16-12-19(9-11-21(16)29-2)26(28)20(13-17-6-4-3-5-7-17)24(25(27)32-26)18-8-10-22-23(14-18)31-15-30-22/h3-12,14,28H,13,15H2,1-2H3
InChIKeyWWMOPKHFPOIUHU-UHFFFAOYSA-N
XLogP4.13
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.13
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-methoxy-3-methylphenyl)furan-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methoxy-3-methylphenyl)furan-2-one (CID 10342643) is 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methoxy-3-methylphenyl)furan-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methoxy-3-methylphenyl)furan-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methoxy-3-methylphenyl)furan-2-one is COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1C.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methoxy-3-methylphenyl)furan-2-one?
The InChIKey is WWMOPKHFPOIUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O6/c1-16-12-19(9-11-21(16)29-2)26(28)20(13-17-6-4-3-5-7-17)24(25(27)32-26)18-8-10-22-23(14-18)31-15-30-22/h3-12,14,28H,13,15H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methoxy-3-methylphenyl)furan-2-one?
3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methoxy-3-methylphenyl)furan-2-one has a molecular weight of 430.46 g/mol, XLogP of 4.13, 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-methoxy-3-methylphenyl)furan-2-one is sourced from PubChem (CID 10342643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).