3-(2-hydroxy-3-propan-2-yloxypropyl)-1,1-dioxothiolane-3-carboxylic acid

C11H20O6S — CID 113289962

IUPAC3-(2-hydroxy-3-propan-2-yloxypropyl)-1,1-dioxothiolane-3-carboxylic acid
SMILESCC(C)OCC(O)CC1(C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C11H20O6S/c1-8(2)17-6-9(12)5-11(10(13)14)3-4-18(15,16)7-11/h8-9,12H,3-7H2,1-2H3,(H,13,14)
InChIKeyUQQLZHAMQBZEBZ-UHFFFAOYSA-N
MW280.34 g/mol
LogP0.05
Rot. Bonds6

About 3-(2-hydroxy-3-propan-2-yloxypropyl)-1,1-dioxothiolane-3-carboxylic acid

3-(2-hydroxy-3-propan-2-yloxypropyl)-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 113289962) has the molecular formula C11H20O6S and a molecular weight of 280.34 g/mol. Its IUPAC name is 3-(2-hydroxy-3-propan-2-yloxypropyl)-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-hydroxy-3-propan-2-yloxypropyl)-1,1-dioxothiolane-3-carboxylic acid
PubChem CID113289962
Molecular FormulaC11H20O6S
Molecular Weight280.34 g/mol
Exact Mass280.10
IUPAC Name3-(2-hydroxy-3-propan-2-yloxypropyl)-1,1-dioxothiolane-3-carboxylic acid
SMILESCC(C)OCC(O)CC1(C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C11H20O6S/c1-8(2)17-6-9(12)5-11(10(13)14)3-4-18(15,16)7-11/h8-9,12H,3-7H2,1-2H3,(H,13,14)
InChIKeyUQQLZHAMQBZEBZ-UHFFFAOYSA-N
XLogP0.05
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 90276113
3-(3-Methoxypropyl)-1,1-dioxothiolane-3-carboxylic acid
CID 78991839
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
4-(4-Hydroxy-1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid
CID 79425724
2-(1,1-Dioxothiolan-3-yl)-4-(2-hydroxyethoxy)butanoic acid
CID 79426178
3-(2,3-Dihydroxypropyl)-1,1-dioxothiolane-3-carboxylic acid
CID 82844599
2-(2-Hydroxy-3-methoxypropyl)thiolane-2-carboxylic acid
CID 83173941
2-(3-Ethoxy-2-hydroxypropyl)thiolane-2-carboxylic acid
CID 83174403
2-(2-Hydroxy-3-propan-2-yloxypropyl)thiolane-2-carboxylic acid
CID 83174404
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-4,5-dihydroxypentanoic acid
CID 103973453

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3-propan-2-yloxypropyl)-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 3-(2-hydroxy-3-propan-2-yloxypropyl)-1,1-dioxothiolane-3-carboxylic acid (CID 113289962) is 3-(2-hydroxy-3-propan-2-yloxypropyl)-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 3-(2-hydroxy-3-propan-2-yloxypropyl)-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 3-(2-hydroxy-3-propan-2-yloxypropyl)-1,1-dioxothiolane-3-carboxylic acid is CC(C)OCC(O)CC1(C(=O)O)CCS(=O)(=O)C1.
What is the InChIKey of 3-(2-hydroxy-3-propan-2-yloxypropyl)-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is UQQLZHAMQBZEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O6S/c1-8(2)17-6-9(12)5-11(10(13)14)3-4-18(15,16)7-11/h8-9,12H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 3-(2-hydroxy-3-propan-2-yloxypropyl)-1,1-dioxothiolane-3-carboxylic acid?
3-(2-hydroxy-3-propan-2-yloxypropyl)-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 280.34 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3-propan-2-yloxypropyl)-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 113289962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).