1-(5-acetyl-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone

C19H24O9 — CID 162923748

About 1-(5-acetyl-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone

1-(5-acetyl-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone (PubChem CID 162923748) has the molecular formula C19H24O9 and a molecular weight of 396.39 g/mol. Its IUPAC name is 1-(5-acetyl-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone.

Molecular Properties

• Compound Name: 1-(5-acetyl-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
• PubChem CID: 162923748
• Molecular Formula: C19H24O9
• Molecular Weight: 396.39 g/mol
• Exact Mass: 396.14
• IUPAC Name: 1-(5-acetyl-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
• SMILES: CC(=O)c1ccc2c(c1)C(C)C(C(=O)COC1OC(CO)C(O)C(O)C1O)O2
• InChI: InChI=1S/C19H24O9/c1-8-11-5-10(9(2)21)3-4-13(11)27-18(8)12(22)7-26-19-17(25)16(24)15(23)14(6-20)28-19/h3-5,8,14-20,23-25H,6-7H2,1-2H3
• InChIKey: ODSREZZJFRMBTF-UHFFFAOYSA-N
• XLogP: -0.86
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.39
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone?

The IUPAC name of 1-(5-acetyl-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone (CID 162923748) is 1-(5-acetyl-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone.

What is the SMILES notation for 1-(5-acetyl-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone?

The canonical SMILES for 1-(5-acetyl-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone is CC(=O)c1ccc2c(c1)C(C)C(C(=O)COC1OC(CO)C(O)C(O)C1O)O2.

What is the InChIKey of 1-(5-acetyl-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone?

The InChIKey is ODSREZZJFRMBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O9/c1-8-11-5-10(9(2)21)3-4-13(11)27-18(8)12(22)7-26-19-17(25)16(24)15(23)14(6-20)28-19/h3-5,8,14-20,23-25H,6-7H2,1-2H3.

What are the key properties of 1-(5-acetyl-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone?

1-(5-acetyl-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone has a molecular weight of 396.39 g/mol, XLogP of -0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-acetyl-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone is sourced from PubChem (CID 162923748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).