3-[[2-(carboxymethyl)-4-hydroperoxy-2,3-dihydroxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioic acid

C13H20O16 — CID 58731861

IUPAC3-[[2-(carboxymethyl)-4-hydroperoxy-2,3-dihydroxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioic acid
SMILESO=C(O)CC(O)(COOCOC(=O)C(O)(CC(=O)O)C(O)C(=O)O)C(O)COO
InChIInChI=1S/C13H20O16/c14-6(3-27-25)12(23,1-7(15)16)4-28-29-5-26-11(22)13(24,2-8(17)18)9(19)10(20)21/h6,9,14,19,23-25H,1-5H2,(H,15,16)(H,17,18)(H,20,21)
InChIKeyBDBASAPPSBPIJP-UHFFFAOYSA-N
MW432.29 g/mol
LogP-3.86
Rot. Bonds15

About 3-[[2-(carboxymethyl)-4-hydroperoxy-2,3-dihydroxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioic acid

3-[[2-(carboxymethyl)-4-hydroperoxy-2,3-dihydroxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioic acid (PubChem CID 58731861) has the molecular formula C13H20O16 and a molecular weight of 432.29 g/mol. Its IUPAC name is 3-[[2-(carboxymethyl)-4-hydroperoxy-2,3-dihydroxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioic acid.

Molecular Properties

Compound Name3-[[2-(carboxymethyl)-4-hydroperoxy-2,3-dihydroxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioic acid
PubChem CID58731861
Molecular FormulaC13H20O16
Molecular Weight432.29 g/mol
Exact Mass432.08
IUPAC Name3-[[2-(carboxymethyl)-4-hydroperoxy-2,3-dihydroxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioic acid
SMILESO=C(O)CC(O)(COOCOC(=O)C(O)(CC(=O)O)C(O)C(=O)O)C(O)COO
InChIInChI=1S/C13H20O16/c14-6(3-27-25)12(23,1-7(15)16)4-28-29-5-26-11(22)13(24,2-8(17)18)9(19)10(20)21/h6,9,14,19,23-25H,1-5H2,(H,15,16)(H,17,18)(H,20,21)
InChIKeyBDBASAPPSBPIJP-UHFFFAOYSA-N
XLogP-3.86
TPSA267.04 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500432.29
LogP ≤ 5-3.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(carboxymethyl)-4-hydroperoxy-2,3-dihydroxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioic acid?
The IUPAC name of 3-[[2-(carboxymethyl)-4-hydroperoxy-2,3-dihydroxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioic acid (CID 58731861) is 3-[[2-(carboxymethyl)-4-hydroperoxy-2,3-dihydroxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioic acid.
What is the SMILES notation for 3-[[2-(carboxymethyl)-4-hydroperoxy-2,3-dihydroxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioic acid?
The canonical SMILES for 3-[[2-(carboxymethyl)-4-hydroperoxy-2,3-dihydroxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioic acid is O=C(O)CC(O)(COOCOC(=O)C(O)(CC(=O)O)C(O)C(=O)O)C(O)COO.
What is the InChIKey of 3-[[2-(carboxymethyl)-4-hydroperoxy-2,3-dihydroxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioic acid?
The InChIKey is BDBASAPPSBPIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O16/c14-6(3-27-25)12(23,1-7(15)16)4-28-29-5-26-11(22)13(24,2-8(17)18)9(19)10(20)21/h6,9,14,19,23-25H,1-5H2,(H,15,16)(H,17,18)(H,20,21).
What are the key properties of 3-[[2-(carboxymethyl)-4-hydroperoxy-2,3-dihydroxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioic acid?
3-[[2-(carboxymethyl)-4-hydroperoxy-2,3-dihydroxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioic acid has a molecular weight of 432.29 g/mol, XLogP of -3.86, 15 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(carboxymethyl)-4-hydroperoxy-2,3-dihydroxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioic acid is sourced from PubChem (CID 58731861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).