2-[[3-[(2R)-2-hydroxy-3-[4-(hydroxymethyl)-2-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid

C23H28O8 — CID 59712366

About 2-[[3-[(2R)-2-hydroxy-3-[4-(hydroxymethyl)-2-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid

2-[[3-[(2R)-2-hydroxy-3-[4-(hydroxymethyl)-2-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid (PubChem CID 59712366) has the molecular formula C23H28O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is 2-[[3-[(2R)-2-hydroxy-3-[4-(hydroxymethyl)-2-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-[(2R)-2-hydroxy-3-[4-(hydroxymethyl)-2-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid
• PubChem CID: 59712366
• Molecular Formula: C23H28O8
• Molecular Weight: 432.47 g/mol
• Exact Mass: 432.18
• IUPAC Name: 2-[[3-[(2R)-2-hydroxy-3-[4-(hydroxymethyl)-2-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid
• SMILES: COc1cc(CO)ccc1OC[C@H](O)COc1cccc(CC2(C(=O)O)CCCO2)c1
• InChI: InChI=1S/C23H28O8/c1-28-21-11-17(13-24)6-7-20(21)30-15-18(25)14-29-19-5-2-4-16(10-19)12-23(22(26)27)8-3-9-31-23/h2,4-7,10-11,18,24-25H,3,8-9,12-15H2,1H3,(H,26,27)/t18-,23?/m1/s1
• InChIKey: OTMBHOARJQHZLG-FKSKYRLFSA-N
• XLogP: 2.18
• TPSA: 114.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.47
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2R)-2-hydroxy-3-[4-(hydroxymethyl)-2-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid?

The IUPAC name of 2-[[3-[(2R)-2-hydroxy-3-[4-(hydroxymethyl)-2-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid (CID 59712366) is 2-[[3-[(2R)-2-hydroxy-3-[4-(hydroxymethyl)-2-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid.

What is the SMILES notation for 2-[[3-[(2R)-2-hydroxy-3-[4-(hydroxymethyl)-2-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid?

The canonical SMILES for 2-[[3-[(2R)-2-hydroxy-3-[4-(hydroxymethyl)-2-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid is COc1cc(CO)ccc1OC[C@H](O)COc1cccc(CC2(C(=O)O)CCCO2)c1.

What is the InChIKey of 2-[[3-[(2R)-2-hydroxy-3-[4-(hydroxymethyl)-2-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid?

The InChIKey is OTMBHOARJQHZLG-FKSKYRLFSA-N. The full InChI is InChI=1S/C23H28O8/c1-28-21-11-17(13-24)6-7-20(21)30-15-18(25)14-29-19-5-2-4-16(10-19)12-23(22(26)27)8-3-9-31-23/h2,4-7,10-11,18,24-25H,3,8-9,12-15H2,1H3,(H,26,27)/t18-,23?/m1/s1.

What are the key properties of 2-[[3-[(2R)-2-hydroxy-3-[4-(hydroxymethyl)-2-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid?

2-[[3-[(2R)-2-hydroxy-3-[4-(hydroxymethyl)-2-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid has a molecular weight of 432.47 g/mol, XLogP of 2.18, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(2R)-2-hydroxy-3-[4-(hydroxymethyl)-2-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 59712366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).