2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxy-3-methylpentanoic acid

C13H22O7S — CID 103973465

IUPAC2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxy-3-methylpentanoic acid
SMILESCCOC(=O)C(C(=O)O)(C1CCS(=O)(=O)C1)C(C)C(C)O
InChIInChI=1S/C13H22O7S/c1-4-20-12(17)13(11(15)16,8(2)9(3)14)10-5-6-21(18,19)7-10/h8-10,14H,4-7H2,1-3H3,(H,15,16)
InChIKeyHNLHKWLUXKRMKD-UHFFFAOYSA-N
MW322.38 g/mol
LogP0.07
Rot. Bonds6

About 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxy-3-methylpentanoic acid

2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxy-3-methylpentanoic acid (PubChem CID 103973465) has the molecular formula C13H22O7S and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxy-3-methylpentanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxy-3-methylpentanoic acid
PubChem CID103973465
Molecular FormulaC13H22O7S
Molecular Weight322.38 g/mol
Exact Mass322.11
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxy-3-methylpentanoic acid
SMILESCCOC(=O)C(C(=O)O)(C1CCS(=O)(=O)C1)C(C)C(C)O
InChIInChI=1S/C13H22O7S/c1-4-20-12(17)13(11(15)16,8(2)9(3)14)10-5-6-21(18,19)7-10/h8-10,14H,4-7H2,1-3H3,(H,15,16)
InChIKeyHNLHKWLUXKRMKD-UHFFFAOYSA-N
XLogP0.07
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxy-3-methylpentanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxy-3-methylpentanoic acid (CID 103973465) is 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxy-3-methylpentanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxy-3-methylpentanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxy-3-methylpentanoic acid is CCOC(=O)C(C(=O)O)(C1CCS(=O)(=O)C1)C(C)C(C)O.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxy-3-methylpentanoic acid?
The InChIKey is HNLHKWLUXKRMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O7S/c1-4-20-12(17)13(11(15)16,8(2)9(3)14)10-5-6-21(18,19)7-10/h8-10,14H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxy-3-methylpentanoic acid?
2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxy-3-methylpentanoic acid has a molecular weight of 322.38 g/mol, XLogP of 0.07, 6 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)-2-ethoxycarbonyl-4-hydroxy-3-methylpentanoic acid is sourced from PubChem (CID 103973465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).