1-[6-[[3,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone

C45H42O15 — CID 11457115

About 1-[6-[[3,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone

1-[6-[[3,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone (PubChem CID 11457115) has the molecular formula C45H42O15 and a molecular weight of 822.82 g/mol. Its IUPAC name is 1-[6-[[3,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[[3,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
• PubChem CID: 11457115
• Molecular Formula: C45H42O15
• Molecular Weight: 822.82 g/mol
• Exact Mass: 822.25
• IUPAC Name: 1-[6-[[3,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
• SMILES: COc1c(C(C)=O)c(OCc2cc(COc3c(C(C)=O)c(OC)c4ccoc4c3OC)cc(COc3c(C(C)=O)c(OC)c4ccoc4c3OC)c2)c(OC)c2occc12
• InChI: InChI=1S/C45H42O15/c1-22(46)31-34(49-4)28-10-13-55-37(28)43(52-7)40(31)58-19-25-16-26(20-59-41-32(23(2)47)35(50-5)29-11-14-56-38(29)44(41)53-8)18-27(17-25)21-60-42-33(24(3)48)36(51-6)30-12-15-57-39(30)45(42)54-9/h10-18H,19-21H2,1-9H3
• InChIKey: XFKOBDVTOXICEF-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 173.70 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.82
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[3,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone?

The IUPAC name of 1-[6-[[3,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone (CID 11457115) is 1-[6-[[3,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone.

What is the SMILES notation for 1-[6-[[3,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone?

The canonical SMILES for 1-[6-[[3,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone is COc1c(C(C)=O)c(OCc2cc(COc3c(C(C)=O)c(OC)c4ccoc4c3OC)cc(COc3c(C(C)=O)c(OC)c4ccoc4c3OC)c2)c(OC)c2occc12.

What is the InChIKey of 1-[6-[[3,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone?

The InChIKey is XFKOBDVTOXICEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42O15/c1-22(46)31-34(49-4)28-10-13-55-37(28)43(52-7)40(31)58-19-25-16-26(20-59-41-32(23(2)47)35(50-5)29-11-14-56-38(29)44(41)53-8)18-27(17-25)21-60-42-33(24(3)48)36(51-6)30-12-15-57-39(30)45(42)54-9/h10-18H,19-21H2,1-9H3.

What are the key properties of 1-[6-[[3,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone?

1-[6-[[3,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone has a molecular weight of 822.82 g/mol, XLogP of 9.32, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[3,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone is sourced from PubChem (CID 11457115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).