2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,5-dihydroxypentanoic acid

C12H20O8S — CID 103973453

IUPAC2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,5-dihydroxypentanoic acid
SMILESCCOC(=O)C(CC(O)CO)(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20O8S/c1-2-20-11(17)12(10(15)16,5-9(14)6-13)8-3-4-21(18,19)7-8/h8-9,13-14H,2-7H2,1H3,(H,15,16)
InChIKeyBVOMAGVZUTZKPW-UHFFFAOYSA-N
MW324.35 g/mol
LogP-1.20
Rot. Bonds7

About 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,5-dihydroxypentanoic acid

2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,5-dihydroxypentanoic acid (PubChem CID 103973453) has the molecular formula C12H20O8S and a molecular weight of 324.35 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,5-dihydroxypentanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,5-dihydroxypentanoic acid
PubChem CID103973453
Molecular FormulaC12H20O8S
Molecular Weight324.35 g/mol
Exact Mass324.09
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,5-dihydroxypentanoic acid
SMILESCCOC(=O)C(CC(O)CO)(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20O8S/c1-2-20-11(17)12(10(15)16,5-9(14)6-13)8-3-4-21(18,19)7-8/h8-9,13-14H,2-7H2,1H3,(H,15,16)
InChIKeyBVOMAGVZUTZKPW-UHFFFAOYSA-N
XLogP-1.20
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1-Dioxothiolan-3-yl)oxane-3-carboxylic acid
CID 63013988
2-(1,1-Dioxothiolan-3-yl)-4-hydroxy-5-methoxypentanoic acid
CID 79418100
2-(1,1-Dioxothiolan-3-yl)-4-hydroxy-5-propan-2-yloxypentanoic acid
CID 79418998
2-(1,1-Dioxothiolan-3-yl)-5-ethoxy-4-hydroxypentanoic acid
CID 79419083
2-(1,1-Dioxothiolan-3-yl)-4,5-dihydroxypentanoic acid
CID 82849518
3-(4-Hydroxy-1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid
CID 103719489
Diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxyethyl)propanedioate
CID 103972507
Diethyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpropanedioate
CID 103972549
Diethyl 2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanedioate
CID 103972993
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-5-hydroxypentanoic acid
CID 103973444
2-(1,1-Dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid
CID 103973447
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-5-methoxypentanoic acid
CID 103973454

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,5-dihydroxypentanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,5-dihydroxypentanoic acid (CID 103973453) is 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,5-dihydroxypentanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,5-dihydroxypentanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,5-dihydroxypentanoic acid is CCOC(=O)C(CC(O)CO)(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,5-dihydroxypentanoic acid?
The InChIKey is BVOMAGVZUTZKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O8S/c1-2-20-11(17)12(10(15)16,5-9(14)6-13)8-3-4-21(18,19)7-8/h8-9,13-14H,2-7H2,1H3,(H,15,16).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,5-dihydroxypentanoic acid?
2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,5-dihydroxypentanoic acid has a molecular weight of 324.35 g/mol, XLogP of -1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,5-dihydroxypentanoic acid is sourced from PubChem (CID 103973453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).