[6-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] methyl carbonate

C26H28O11 — CID 18793840

About [6-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] methyl carbonate

[6-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] methyl carbonate (PubChem CID 18793840) has the molecular formula C26H28O11 and a molecular weight of 516.50 g/mol. Its IUPAC name is [6-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] methyl carbonate.

Molecular Properties

• Compound Name: [6-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] methyl carbonate
• PubChem CID: 18793840
• Molecular Formula: C26H28O11
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.16
• IUPAC Name: [6-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] methyl carbonate
• SMILES: COC(=O)OC1C(CO)OC(Oc2cc(C)cc(O)c2C(=O)CCc2ccc3occc3c2)C(O)C1O
• InChI: InChI=1S/C26H28O11/c1-13-9-17(29)21(16(28)5-3-14-4-6-18-15(11-14)7-8-34-18)19(10-13)35-25-23(31)22(30)24(20(12-27)36-25)37-26(32)33-2/h4,6-11,20,22-25,27,29-31H,3,5,12H2,1-2H3
• InChIKey: UYCBAQYRWHBEAS-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 165.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [6-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] methyl carbonate?

The IUPAC name of [6-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] methyl carbonate (CID 18793840) is [6-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] methyl carbonate.

What is the SMILES notation for [6-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] methyl carbonate?

The canonical SMILES for [6-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] methyl carbonate is COC(=O)OC1C(CO)OC(Oc2cc(C)cc(O)c2C(=O)CCc2ccc3occc3c2)C(O)C1O.

What is the InChIKey of [6-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] methyl carbonate?

The InChIKey is UYCBAQYRWHBEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O11/c1-13-9-17(29)21(16(28)5-3-14-4-6-18-15(11-14)7-8-34-18)19(10-13)35-25-23(31)22(30)24(20(12-27)36-25)37-26(32)33-2/h4,6-11,20,22-25,27,29-31H,3,5,12H2,1-2H3.

What are the key properties of [6-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] methyl carbonate?

[6-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] methyl carbonate has a molecular weight of 516.50 g/mol, XLogP of 2.23, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] methyl carbonate is sourced from PubChem (CID 18793840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).