[3-[2-[3-hydroxy-2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

C31H52O20 — CID 171600626

About [3-[2-[3-hydroxy-2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

[3-[2-[3-hydroxy-2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (PubChem CID 171600626) has the molecular formula C31H52O20 and a molecular weight of 744.74 g/mol. Its IUPAC name is [3-[2-[3-hydroxy-2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.

Molecular Properties

• Compound Name: [3-[2-[3-hydroxy-2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
• PubChem CID: 171600626
• Molecular Formula: C31H52O20
• Molecular Weight: 744.74 g/mol
• Exact Mass: 744.31
• IUPAC Name: [3-[2-[3-hydroxy-2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
• SMILES: CC(CO)(CO)C(=O)OCC(COC(=O)C(C)(CO)CO)C(=O)OCCOC(=O)C(C)(CO)COC(=O)C(C)(CO)COC(=O)C(C)(CO)CO
• InChI: InChI=1S/C31H52O20/c1-27(10-32,11-33)22(41)48-8-20(9-49-23(42)28(2,12-34)13-35)21(40)46-6-7-47-25(44)30(4,16-38)18-51-26(45)31(5,17-39)19-50-24(43)29(3,14-36)15-37/h20,32-39H,6-19H2,1-5H3
• InChIKey: YAKPMBLREMFQQJ-UHFFFAOYSA-N
• XLogP: -4.17
• TPSA: 319.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.74
LogP ≤ 5	-4.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[3-hydroxy-2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

The IUPAC name of [3-[2-[3-hydroxy-2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (CID 171600626) is [3-[2-[3-hydroxy-2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.

What is the SMILES notation for [3-[2-[3-hydroxy-2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

The canonical SMILES for [3-[2-[3-hydroxy-2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is CC(CO)(CO)C(=O)OCC(COC(=O)C(C)(CO)CO)C(=O)OCCOC(=O)C(C)(CO)COC(=O)C(C)(CO)COC(=O)C(C)(CO)CO.

What is the InChIKey of [3-[2-[3-hydroxy-2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

The InChIKey is YAKPMBLREMFQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O20/c1-27(10-32,11-33)22(41)48-8-20(9-49-23(42)28(2,12-34)13-35)21(40)46-6-7-47-25(44)30(4,16-38)18-51-26(45)31(5,17-39)19-50-24(43)29(3,14-36)15-37/h20,32-39H,6-19H2,1-5H3.

What are the key properties of [3-[2-[3-hydroxy-2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

[3-[2-[3-hydroxy-2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate has a molecular weight of 744.74 g/mol, XLogP of -4.17, 25 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[3-hydroxy-2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is sourced from PubChem (CID 171600626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).