2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

C16H32O14 — CID 137404857

About 2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 137404857) has the molecular formula C16H32O14 and a molecular weight of 448.42 g/mol. Its IUPAC name is 2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

• Compound Name: 2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
• PubChem CID: 137404857
• Molecular Formula: C16H32O14
• Molecular Weight: 448.42 g/mol
• Exact Mass: 448.18
• IUPAC Name: 2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
• SMILES: O=C(OC(=O)C(O)CO)C(O)CO.OCC(CO)(CO)COCC(CO)(CO)CO
• InChI: InChI=1S/C10H22O7.C6H10O7/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;7-1-3(9)5(11)13-6(12)4(10)2-8/h11-16H,1-8H2;3-4,7-10H,1-2H2
• InChIKey: WUFZBKGXQDWESW-UHFFFAOYSA-N
• XLogP: -6.31
• TPSA: 254.90 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	448.42
LogP ≤ 5	-6.31
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?

The IUPAC name of 2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (CID 137404857) is 2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.

What is the SMILES notation for 2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?

The canonical SMILES for 2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is O=C(OC(=O)C(O)CO)C(O)CO.OCC(CO)(CO)COCC(CO)(CO)CO.

What is the InChIKey of 2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?

The InChIKey is WUFZBKGXQDWESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O7.C6H10O7/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;7-1-3(9)5(11)13-6(12)4(10)2-8/h11-16H,1-8H2;3-4,7-10H,1-2H2.

What are the key properties of 2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?

2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 448.42 g/mol, XLogP of -6.31, 14 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 137404857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).