[5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate

C26H32O13 — CID 162996856

About [5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate

[5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate (PubChem CID 162996856) has the molecular formula C26H32O13 and a molecular weight of 552.53 g/mol. Its IUPAC name is [5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate.

Molecular Properties

• Compound Name: [5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate
• PubChem CID: 162996856
• Molecular Formula: C26H32O13
• Molecular Weight: 552.53 g/mol
• Exact Mass: 552.18
• IUPAC Name: [5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate
• SMILES: O=C(OCC1(O)COC(OC2C(OCCc3ccc(O)cc3)OC(CO)C(O)C2O)C1O)c1ccc(O)cc1
• InChI: InChI=1S/C26H32O13/c27-11-18-19(30)20(31)21(24(38-18)35-10-9-14-1-5-16(28)6-2-14)39-25-22(32)26(34,13-37-25)12-36-23(33)15-3-7-17(29)8-4-15/h1-8,18-22,24-25,27-32,34H,9-13H2
• InChIKey: MWVDTRFZEALNIG-UHFFFAOYSA-N
• XLogP: -1.21
• TPSA: 204.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	552.53
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate?

The IUPAC name of [5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate (CID 162996856) is [5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate.

What is the SMILES notation for [5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate?

The canonical SMILES for [5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate is O=C(OCC1(O)COC(OC2C(OCCc3ccc(O)cc3)OC(CO)C(O)C2O)C1O)c1ccc(O)cc1.

What is the InChIKey of [5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate?

The InChIKey is MWVDTRFZEALNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O13/c27-11-18-19(30)20(31)21(24(38-18)35-10-9-14-1-5-16(28)6-2-14)39-25-22(32)26(34,13-37-25)12-36-23(33)15-3-7-17(29)8-4-15/h1-8,18-22,24-25,27-32,34H,9-13H2.

What are the key properties of [5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate?

[5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate has a molecular weight of 552.53 g/mol, XLogP of -1.21, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate is sourced from PubChem (CID 162996856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).