2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C21H32O13 — CID 121257699

About 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 121257699) has the molecular formula C21H32O13 and a molecular weight of 492.47 g/mol. Its IUPAC name is 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 121257699
• Molecular Formula: C21H32O13
• Molecular Weight: 492.47 g/mol
• Exact Mass: 492.18
• IUPAC Name: 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: COc1cc(CO)ccc1OCC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C21H32O13/c1-30-11-4-9(5-22)2-3-10(11)31-8-14-16(26)18(28)20(13(7-24)32-14)34-21-19(29)17(27)15(25)12(6-23)33-21/h2-4,12-29H,5-8H2,1H3
• InChIKey: WFNMHMWGFBZABE-UHFFFAOYSA-N
• XLogP: -3.77
• TPSA: 207.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	492.47
LogP ≤ 5	-3.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 121257699) is 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(CO)ccc1OCC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O.

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

The InChIKey is WFNMHMWGFBZABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O13/c1-30-11-4-9(5-22)2-3-10(11)31-8-14-16(26)18(28)20(13(7-24)32-14)34-21-19(29)17(27)15(25)12(6-23)33-21/h2-4,12-29H,5-8H2,1H3.

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

2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 492.47 g/mol, XLogP of -3.77, 9 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 121257699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).