2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-(2-methoxyethoxy)pentanoic acid

C12H22O7S — CID 106991561

IUPAC2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-(2-methoxyethoxy)pentanoic acid
SMILESCOCCOCC(O)CC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22O7S/c1-18-3-4-19-7-10(13)6-11(12(14)15)9-2-5-20(16,17)8-9/h9-11,13H,2-8H2,1H3,(H,14,15)
InChIKeyRLYGXNNCARHKFU-UHFFFAOYSA-N
MW310.37 g/mol
LogP-0.46
Rot. Bonds9

About 2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-(2-methoxyethoxy)pentanoic acid

2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-(2-methoxyethoxy)pentanoic acid (PubChem CID 106991561) has the molecular formula C12H22O7S and a molecular weight of 310.37 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-(2-methoxyethoxy)pentanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-(2-methoxyethoxy)pentanoic acid
PubChem CID106991561
Molecular FormulaC12H22O7S
Molecular Weight310.37 g/mol
Exact Mass310.11
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-(2-methoxyethoxy)pentanoic acid
SMILESCOCCOCC(O)CC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22O7S/c1-18-3-4-19-7-10(13)6-11(12(14)15)9-2-5-20(16,17)8-9/h9-11,13H,2-8H2,1H3,(H,14,15)
InChIKeyRLYGXNNCARHKFU-UHFFFAOYSA-N
XLogP-0.46
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-(2-methoxyethoxy)pentanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-(2-methoxyethoxy)pentanoic acid (CID 106991561) is 2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-(2-methoxyethoxy)pentanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-(2-methoxyethoxy)pentanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-(2-methoxyethoxy)pentanoic acid is COCCOCC(O)CC(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-(2-methoxyethoxy)pentanoic acid?
The InChIKey is RLYGXNNCARHKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O7S/c1-18-3-4-19-7-10(13)6-11(12(14)15)9-2-5-20(16,17)8-9/h9-11,13H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-(2-methoxyethoxy)pentanoic acid?
2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-(2-methoxyethoxy)pentanoic acid has a molecular weight of 310.37 g/mol, XLogP of -0.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-(2-methoxyethoxy)pentanoic acid is sourced from PubChem (CID 106991561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).