[2-hydroxy-2-(hydroxymethyl)-4-methyl-3-oxopent-4-enyl] 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate

C13H15F2NO10S — CID 91042450

About [2-hydroxy-2-(hydroxymethyl)-4-methyl-3-oxopent-4-enyl] 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate

[2-hydroxy-2-(hydroxymethyl)-4-methyl-3-oxopent-4-enyl] 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate (PubChem CID 91042450) has the molecular formula C13H15F2NO10S and a molecular weight of 415.32 g/mol. Its IUPAC name is [2-hydroxy-2-(hydroxymethyl)-4-methyl-3-oxopent-4-enyl] 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate.

Molecular Properties

• Compound Name: [2-hydroxy-2-(hydroxymethyl)-4-methyl-3-oxopent-4-enyl] 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate
• PubChem CID: 91042450
• Molecular Formula: C13H15F2NO10S
• Molecular Weight: 415.32 g/mol
• Exact Mass: 415.04
• IUPAC Name: [2-hydroxy-2-(hydroxymethyl)-4-methyl-3-oxopent-4-enyl] 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate
• SMILES: C=C(C)C(=O)C(O)(CO)COC(=O)C(F)(F)S(=O)(=O)On1c(O)ccc1O
• InChI: InChI=1S/C13H15F2NO10S/c1-7(2)10(20)12(22,5-17)6-25-11(21)13(14,15)27(23,24)26-16-8(18)3-4-9(16)19/h3-4,17-19,22H,1,5-6H2,2H3
• InChIKey: MMUXLPKYYWZPQT-UHFFFAOYSA-N
• XLogP: -1.34
• TPSA: 172.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.32
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(hydroxymethyl)-4-methyl-3-oxopent-4-enyl] 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate?

The IUPAC name of [2-hydroxy-2-(hydroxymethyl)-4-methyl-3-oxopent-4-enyl] 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate (CID 91042450) is [2-hydroxy-2-(hydroxymethyl)-4-methyl-3-oxopent-4-enyl] 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate.

What is the SMILES notation for [2-hydroxy-2-(hydroxymethyl)-4-methyl-3-oxopent-4-enyl] 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate?

The canonical SMILES for [2-hydroxy-2-(hydroxymethyl)-4-methyl-3-oxopent-4-enyl] 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate is C=C(C)C(=O)C(O)(CO)COC(=O)C(F)(F)S(=O)(=O)On1c(O)ccc1O.

What is the InChIKey of [2-hydroxy-2-(hydroxymethyl)-4-methyl-3-oxopent-4-enyl] 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate?

The InChIKey is MMUXLPKYYWZPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO10S/c1-7(2)10(20)12(22,5-17)6-25-11(21)13(14,15)27(23,24)26-16-8(18)3-4-9(16)19/h3-4,17-19,22H,1,5-6H2,2H3.

What are the key properties of [2-hydroxy-2-(hydroxymethyl)-4-methyl-3-oxopent-4-enyl] 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate?

[2-hydroxy-2-(hydroxymethyl)-4-methyl-3-oxopent-4-enyl] 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate has a molecular weight of 415.32 g/mol, XLogP of -1.34, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-2-(hydroxymethyl)-4-methyl-3-oxopent-4-enyl] 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroacetate is sourced from PubChem (CID 91042450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).