2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;heptakis(prop-2-enoic acid)

C31H50O21 — CID 175143694

About 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;heptakis(prop-2-enoic acid)

2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;heptakis(prop-2-enoic acid) (PubChem CID 175143694) has the molecular formula C31H50O21 and a molecular weight of 758.72 g/mol. Its IUPAC name is 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;heptakis(prop-2-enoic acid).

Molecular Properties

• Compound Name: 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;heptakis(prop-2-enoic acid)
• PubChem CID: 175143694
• Molecular Formula: C31H50O21
• Molecular Weight: 758.72 g/mol
• Exact Mass: 758.28
• IUPAC Name: 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;heptakis(prop-2-enoic acid)
• SMILES: C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.OCC(CO)(CO)COCC(CO)(CO)CO
• InChI: InChI=1S/C10H22O7.7C3H4O2/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;7*1-2-3(4)5/h11-16H,1-8H2;7*2H,1H2,(H,4,5)
• InChIKey: DWTRFPUWZBVNQZ-UHFFFAOYSA-N
• XLogP: -1.27
• TPSA: 391.71 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.72
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;heptakis(prop-2-enoic acid) (CID 175143694) is 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;heptakis(prop-2-enoic acid).

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

The canonical SMILES for 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;heptakis(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.OCC(CO)(CO)COCC(CO)(CO)CO.

What is the InChIKey of 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;heptakis(prop-2-enoic acid)?

The InChIKey is DWTRFPUWZBVNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O7.7C3H4O2/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;7*1-2-3(4)5/h11-16H,1-8H2;7*2H,1H2,(H,4,5).

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

2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;heptakis(prop-2-enoic acid) has a molecular weight of 758.72 g/mol, XLogP of -1.27, 17 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;heptakis(prop-2-enoic acid) is sourced from PubChem (CID 175143694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).