2-[2,5-dihydroxy-4-[3-[hydroxy(phenyl)methyl]oxiran-2-yl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C22H26O11 — CID 162871002

About 2-[2,5-dihydroxy-4-[3-[hydroxy(phenyl)methyl]oxiran-2-yl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2,5-dihydroxy-4-[3-[hydroxy(phenyl)methyl]oxiran-2-yl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162871002) has the molecular formula C22H26O11 and a molecular weight of 466.44 g/mol. Its IUPAC name is 2-[2,5-dihydroxy-4-[3-[hydroxy(phenyl)methyl]oxiran-2-yl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[2,5-dihydroxy-4-[3-[hydroxy(phenyl)methyl]oxiran-2-yl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162871002
• Molecular Formula: C22H26O11
• Molecular Weight: 466.44 g/mol
• Exact Mass: 466.15
• IUPAC Name: 2-[2,5-dihydroxy-4-[3-[hydroxy(phenyl)methyl]oxiran-2-yl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: COc1c(O)c(OC2OC(CO)C(O)C(O)C2O)cc(O)c1C1OC1C(O)c1ccccc1
• InChI: InChI=1S/C22H26O11/c1-30-19-13(20-21(33-20)14(25)9-5-3-2-4-6-9)10(24)7-11(16(19)27)31-22-18(29)17(28)15(26)12(8-23)32-22/h2-7,12,14-15,17-18,20-29H,8H2,1H3
• InChIKey: PQUOPWKRCBOQAM-UHFFFAOYSA-N
• XLogP: -0.54
• TPSA: 181.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	466.44
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dihydroxy-4-[3-[hydroxy(phenyl)methyl]oxiran-2-yl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[2,5-dihydroxy-4-[3-[hydroxy(phenyl)methyl]oxiran-2-yl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162871002) is 2-[2,5-dihydroxy-4-[3-[hydroxy(phenyl)methyl]oxiran-2-yl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[2,5-dihydroxy-4-[3-[hydroxy(phenyl)methyl]oxiran-2-yl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[2,5-dihydroxy-4-[3-[hydroxy(phenyl)methyl]oxiran-2-yl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1c(O)c(OC2OC(CO)C(O)C(O)C2O)cc(O)c1C1OC1C(O)c1ccccc1.

What is the InChIKey of 2-[2,5-dihydroxy-4-[3-[hydroxy(phenyl)methyl]oxiran-2-yl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is PQUOPWKRCBOQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O11/c1-30-19-13(20-21(33-20)14(25)9-5-3-2-4-6-9)10(24)7-11(16(19)27)31-22-18(29)17(28)15(26)12(8-23)32-22/h2-7,12,14-15,17-18,20-29H,8H2,1H3.

What are the key properties of 2-[2,5-dihydroxy-4-[3-[hydroxy(phenyl)methyl]oxiran-2-yl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[2,5-dihydroxy-4-[3-[hydroxy(phenyl)methyl]oxiran-2-yl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 466.44 g/mol, XLogP of -0.54, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,5-dihydroxy-4-[3-[hydroxy(phenyl)methyl]oxiran-2-yl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162871002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).