5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one

C30H30O10 — CID 10602743

About 5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one

5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one (PubChem CID 10602743) has the molecular formula C30H30O10 and a molecular weight of 550.56 g/mol. Its IUPAC name is 5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one.

Molecular Properties

• Compound Name: 5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
• PubChem CID: 10602743
• Molecular Formula: C30H30O10
• Molecular Weight: 550.56 g/mol
• Exact Mass: 550.18
• IUPAC Name: 5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
• SMILES: COc1ccc(C2(O)OC(=O)C(c3cc(OC)c4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1C
• InChI: InChI=1S/C30H30O10/c1-16-9-19(7-8-21(16)33-2)30(32)20(10-17-11-22(34-3)27(37-6)23(12-17)35-4)26(29(31)40-30)18-13-24(36-5)28-25(14-18)38-15-39-28/h7-9,11-14,32H,10,15H2,1-6H3
• InChIKey: HEEXATKNWQMTKJ-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 111.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.56
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one?

The IUPAC name of 5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one (CID 10602743) is 5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one.

What is the SMILES notation for 5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one?

The canonical SMILES for 5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one is COc1ccc(C2(O)OC(=O)C(c3cc(OC)c4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1C.

What is the InChIKey of 5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one?

The InChIKey is HEEXATKNWQMTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O10/c1-16-9-19(7-8-21(16)33-2)30(32)20(10-17-11-22(34-3)27(37-6)23(12-17)35-4)26(29(31)40-30)18-13-24(36-5)28-25(14-18)38-15-39-28/h7-9,11-14,32H,10,15H2,1-6H3.

What are the key properties of 5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one?

5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one has a molecular weight of 550.56 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one is sourced from PubChem (CID 10602743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).