2-hydroxy-5-(oxiran-2-yl)-3-[2-(oxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid

C14H20O9 — CID 22105010

IUPAC2-hydroxy-5-(oxiran-2-yl)-3-[2-(oxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(C(=O)O)C(CCC1CO1)(CCC1CO1)C(=O)O
InChIInChI=1S/C14H20O9/c15-10(16)5-14(21,12(19)20)13(11(17)18,3-1-8-6-22-8)4-2-9-7-23-9/h8-9,21H,1-7H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyCRMRSUCAFMTESV-UHFFFAOYSA-N
MW332.31 g/mol
LogP-0.29
Rot. Bonds11

About 2-hydroxy-5-(oxiran-2-yl)-3-[2-(oxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid

2-hydroxy-5-(oxiran-2-yl)-3-[2-(oxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid (PubChem CID 22105010) has the molecular formula C14H20O9 and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-hydroxy-5-(oxiran-2-yl)-3-[2-(oxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-hydroxy-5-(oxiran-2-yl)-3-[2-(oxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid
PubChem CID22105010
Molecular FormulaC14H20O9
Molecular Weight332.31 g/mol
Exact Mass332.11
IUPAC Name2-hydroxy-5-(oxiran-2-yl)-3-[2-(oxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(C(=O)O)C(CCC1CO1)(CCC1CO1)C(=O)O
InChIInChI=1S/C14H20O9/c15-10(16)5-14(21,12(19)20)13(11(17)18,3-1-8-6-22-8)4-2-9-7-23-9/h8-9,21H,1-7H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyCRMRSUCAFMTESV-UHFFFAOYSA-N
XLogP-0.29
TPSA157.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(oxiran-2-yl)-3-[2-(oxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-hydroxy-5-(oxiran-2-yl)-3-[2-(oxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid (CID 22105010) is 2-hydroxy-5-(oxiran-2-yl)-3-[2-(oxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-hydroxy-5-(oxiran-2-yl)-3-[2-(oxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-hydroxy-5-(oxiran-2-yl)-3-[2-(oxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(C(=O)O)C(CCC1CO1)(CCC1CO1)C(=O)O.
What is the InChIKey of 2-hydroxy-5-(oxiran-2-yl)-3-[2-(oxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid?
The InChIKey is CRMRSUCAFMTESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O9/c15-10(16)5-14(21,12(19)20)13(11(17)18,3-1-8-6-22-8)4-2-9-7-23-9/h8-9,21H,1-7H2,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-hydroxy-5-(oxiran-2-yl)-3-[2-(oxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid?
2-hydroxy-5-(oxiran-2-yl)-3-[2-(oxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid has a molecular weight of 332.31 g/mol, XLogP of -0.29, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(oxiran-2-yl)-3-[2-(oxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 22105010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).