2-hydroxy-5-(3-hydroxy-2-oxopropyl)-4-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C13H22O9 — CID 157392600

About 2-hydroxy-5-(3-hydroxy-2-oxopropyl)-4-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

2-hydroxy-5-(3-hydroxy-2-oxopropyl)-4-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 157392600) has the molecular formula C13H22O9 and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-hydroxy-5-(3-hydroxy-2-oxopropyl)-4-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-hydroxy-5-(3-hydroxy-2-oxopropyl)-4-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• PubChem CID: 157392600
• Molecular Formula: C13H22O9
• Molecular Weight: 322.31 g/mol
• Exact Mass: 322.13
• IUPAC Name: 2-hydroxy-5-(3-hydroxy-2-oxopropyl)-4-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• SMILES: CC1CC(O)(C(=O)O)OC(C(O)C(O)CO)C1CC(=O)CO
• InChI: InChI=1S/C13H22O9/c1-6-3-13(21,12(19)20)22-11(10(18)9(17)5-15)8(6)2-7(16)4-14/h6,8-11,14-15,17-18,21H,2-5H2,1H3,(H,19,20)
• InChIKey: MOIDDZPEXFFEBA-UHFFFAOYSA-N
• XLogP: -2.53
• TPSA: 164.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	322.31
LogP ≤ 5	-2.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(3-hydroxy-2-oxopropyl)-4-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The IUPAC name of 2-hydroxy-5-(3-hydroxy-2-oxopropyl)-4-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 157392600) is 2-hydroxy-5-(3-hydroxy-2-oxopropyl)-4-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

What is the SMILES notation for 2-hydroxy-5-(3-hydroxy-2-oxopropyl)-4-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The canonical SMILES for 2-hydroxy-5-(3-hydroxy-2-oxopropyl)-4-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CC1CC(O)(C(=O)O)OC(C(O)C(O)CO)C1CC(=O)CO.

What is the InChIKey of 2-hydroxy-5-(3-hydroxy-2-oxopropyl)-4-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The InChIKey is MOIDDZPEXFFEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O9/c1-6-3-13(21,12(19)20)22-11(10(18)9(17)5-15)8(6)2-7(16)4-14/h6,8-11,14-15,17-18,21H,2-5H2,1H3,(H,19,20).

What are the key properties of 2-hydroxy-5-(3-hydroxy-2-oxopropyl)-4-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

2-hydroxy-5-(3-hydroxy-2-oxopropyl)-4-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 322.31 g/mol, XLogP of -2.53, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-5-(3-hydroxy-2-oxopropyl)-4-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 157392600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).