2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(3-sulfanylpentanoic acid)

C40H82O19S6 — CID 173032700

About 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(3-sulfanylpentanoic acid)

2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(3-sulfanylpentanoic acid) (PubChem CID 173032700) has the molecular formula C40H82O19S6 and a molecular weight of 1059.48 g/mol. Its IUPAC name is 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(3-sulfanylpentanoic acid).

Molecular Properties

• Compound Name: 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(3-sulfanylpentanoic acid)
• PubChem CID: 173032700
• Molecular Formula: C40H82O19S6
• Molecular Weight: 1059.48 g/mol
• Exact Mass: 1058.38
• IUPAC Name: 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(3-sulfanylpentanoic acid)
• SMILES: CCC(S)CC(=O)O.CCC(S)CC(=O)O.CCC(S)CC(=O)O.CCC(S)CC(=O)O.CCC(S)CC(=O)O.CCC(S)CC(=O)O.OCC(CO)(CO)COCC(CO)(CO)CO
• InChI: InChI=1S/C10H22O7.6C5H10O2S/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;6*1-2-4(8)3-5(6)7/h11-16H,1-8H2;6*4,8H,2-3H2,1H3,(H,6,7)
• InChIKey: HZEKBOCIVMFVAW-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 354.41 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.48
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', '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;hexakis(3-sulfanylpentanoic acid)?

The IUPAC name of 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(3-sulfanylpentanoic acid) (CID 173032700) is 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(3-sulfanylpentanoic acid).

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

The canonical SMILES for 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(3-sulfanylpentanoic acid) is CCC(S)CC(=O)O.CCC(S)CC(=O)O.CCC(S)CC(=O)O.CCC(S)CC(=O)O.CCC(S)CC(=O)O.CCC(S)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;hexakis(3-sulfanylpentanoic acid)?

The InChIKey is HZEKBOCIVMFVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O7.6C5H10O2S/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;6*1-2-4(8)3-5(6)7/h11-16H,1-8H2;6*4,8H,2-3H2,1H3,(H,6,7).

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

2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(3-sulfanylpentanoic acid) has a molecular weight of 1059.48 g/mol, XLogP of 3.95, 28 rotatable bonds, 18 hydrogen bond donors, and 19 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;hexakis(3-sulfanylpentanoic acid) is sourced from PubChem (CID 173032700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).