3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-1,1-dioxothiolane-3-carboxylic acid

C12H22O7S — CID 106993124

IUPAC3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-1,1-dioxothiolane-3-carboxylic acid
SMILESCOCC(C)OCC(O)CC1(C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C12H22O7S/c1-9(6-18-2)19-7-10(13)5-12(11(14)15)3-4-20(16,17)8-12/h9-10,13H,3-8H2,1-2H3,(H,14,15)
InChIKeyFQFDAWZWEOYEAY-UHFFFAOYSA-N
MW310.37 g/mol
LogP-0.32
Rot. Bonds8

About 3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-1,1-dioxothiolane-3-carboxylic acid

3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 106993124) has the molecular formula C12H22O7S and a molecular weight of 310.37 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-1,1-dioxothiolane-3-carboxylic acid
PubChem CID106993124
Molecular FormulaC12H22O7S
Molecular Weight310.37 g/mol
Exact Mass310.11
IUPAC Name3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-1,1-dioxothiolane-3-carboxylic acid
SMILESCOCC(C)OCC(O)CC1(C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C12H22O7S/c1-9(6-18-2)19-7-10(13)5-12(11(14)15)3-4-20(16,17)8-12/h9-10,13H,3-8H2,1-2H3,(H,14,15)
InChIKeyFQFDAWZWEOYEAY-UHFFFAOYSA-N
XLogP-0.32
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(1-methoxypropan-2-yloxy)propyl]-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-1,1-dioxothiolane-3-carboxylic acid (CID 106993124) is 3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-1,1-dioxothiolane-3-carboxylic acid is COCC(C)OCC(O)CC1(C(=O)O)CCS(=O)(=O)C1.
What is the InChIKey of 3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is FQFDAWZWEOYEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O7S/c1-9(6-18-2)19-7-10(13)5-12(11(14)15)3-4-20(16,17)8-12/h9-10,13H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-1,1-dioxothiolane-3-carboxylic acid?
3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 310.37 g/mol, XLogP of -0.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 106993124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).