3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-[4-[2-(4-methylsulfonylphenoxy)ethoxy]phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one

C36H34O12S — CID 46228118

About 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-[4-[2-(4-methylsulfonylphenoxy)ethoxy]phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one

3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-[4-[2-(4-methylsulfonylphenoxy)ethoxy]phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one (PubChem CID 46228118) has the molecular formula C36H34O12S and a molecular weight of 690.72 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-[4-[2-(4-methylsulfonylphenoxy)ethoxy]phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-[4-[2-(4-methylsulfonylphenoxy)ethoxy]phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
• PubChem CID: 46228118
• Molecular Formula: C36H34O12S
• Molecular Weight: 690.72 g/mol
• Exact Mass: 690.18
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-[4-[2-(4-methylsulfonylphenoxy)ethoxy]phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
• SMILES: COc1cc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OCCOc3ccc(S(C)(=O)=O)cc3)cc2)cc(OC)c1OC
• InChI: InChI=1S/C36H34O12S/c1-41-31-18-22(19-32(42-2)34(31)43-3)17-28-33(23-5-14-29-30(20-23)47-21-46-29)35(37)48-36(28,38)24-6-8-25(9-7-24)44-15-16-45-26-10-12-27(13-11-26)49(4,39)40/h5-14,18-20,38H,15-17,21H2,1-4H3
• InChIKey: HGWHELBDVRUNGP-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 145.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.72
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-[4-[2-(4-methylsulfonylphenoxy)ethoxy]phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-[4-[2-(4-methylsulfonylphenoxy)ethoxy]phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one (CID 46228118) is 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-[4-[2-(4-methylsulfonylphenoxy)ethoxy]phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-[4-[2-(4-methylsulfonylphenoxy)ethoxy]phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-[4-[2-(4-methylsulfonylphenoxy)ethoxy]phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one is COc1cc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OCCOc3ccc(S(C)(=O)=O)cc3)cc2)cc(OC)c1OC.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-[4-[2-(4-methylsulfonylphenoxy)ethoxy]phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one?

The InChIKey is HGWHELBDVRUNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34O12S/c1-41-31-18-22(19-32(42-2)34(31)43-3)17-28-33(23-5-14-29-30(20-23)47-21-46-29)35(37)48-36(28,38)24-6-8-25(9-7-24)44-15-16-45-26-10-12-27(13-11-26)49(4,39)40/h5-14,18-20,38H,15-17,21H2,1-4H3.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-[4-[2-(4-methylsulfonylphenoxy)ethoxy]phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one?

3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-[4-[2-(4-methylsulfonylphenoxy)ethoxy]phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one has a molecular weight of 690.72 g/mol, XLogP of 4.70, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-[4-[2-(4-methylsulfonylphenoxy)ethoxy]phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one is sourced from PubChem (CID 46228118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).