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

C25H30O14 — CID 162846825

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

[5-[4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate (PubChem CID 162846825) has the molecular formula C25H30O14 and a molecular weight of 554.50 g/mol. Its IUPAC name is [5-[4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate.

Molecular Properties

• Compound Name: [5-[4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate
• PubChem CID: 162846825
• Molecular Formula: C25H30O14
• Molecular Weight: 554.50 g/mol
• Exact Mass: 554.16
• IUPAC Name: [5-[4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate
• SMILES: COc1cc(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(COC(=O)c3ccc(O)cc3)C2O)ccc1O
• InChI: InChI=1S/C25H30O14/c1-34-16-8-14(6-7-15(16)28)37-23-20(19(30)18(29)17(9-26)38-23)39-24-21(31)25(33,11-36-24)10-35-22(32)12-2-4-13(27)5-3-12/h2-8,17-21,23-24,26-31,33H,9-11H2,1H3
• InChIKey: OISGVIHQPCMDND-UHFFFAOYSA-N
• XLogP: -1.39
• TPSA: 214.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	554.50
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of [5-[4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate (CID 162846825) is [5-[4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate.

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

The canonical SMILES for [5-[4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate is COc1cc(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(COC(=O)c3ccc(O)cc3)C2O)ccc1O.

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

The InChIKey is OISGVIHQPCMDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O14/c1-34-16-8-14(6-7-15(16)28)37-23-20(19(30)18(29)17(9-26)38-23)39-24-21(31)25(33,11-36-24)10-35-22(32)12-2-4-13(27)5-3-12/h2-8,17-21,23-24,26-31,33H,9-11H2,1H3.

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

[5-[4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate has a molecular weight of 554.50 g/mol, XLogP of -1.39, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate is sourced from PubChem (CID 162846825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).