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

C13H24O7S — CID 106991562

IUPAC2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-(1-methoxypropan-2-yloxy)pentanoic acid
SMILESCOCC(C)OCC(O)CC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H24O7S/c1-9(6-19-2)20-7-11(14)5-12(13(15)16)10-3-4-21(17,18)8-10/h9-12,14H,3-8H2,1-2H3,(H,15,16)
InChIKeyUGMATVUAZFKOEU-UHFFFAOYSA-N
MW324.40 g/mol
LogP-0.08
Rot. Bonds9

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

2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-(1-methoxypropan-2-yloxy)pentanoic acid (PubChem CID 106991562) has the molecular formula C13H24O7S and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-(1-methoxypropan-2-yloxy)pentanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-(1-methoxypropan-2-yloxy)pentanoic acid
PubChem CID106991562
Molecular FormulaC13H24O7S
Molecular Weight324.40 g/mol
Exact Mass324.12
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-(1-methoxypropan-2-yloxy)pentanoic acid
SMILESCOCC(C)OCC(O)CC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H24O7S/c1-9(6-19-2)20-7-11(14)5-12(13(15)16)10-3-4-21(17,18)8-10/h9-12,14H,3-8H2,1-2H3,(H,15,16)
InChIKeyUGMATVUAZFKOEU-UHFFFAOYSA-N
XLogP-0.08
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,1-Dioxothiolan-3-yl)-4-propan-2-yloxybutanoic acid
CID 54957712
2-(1,1-Dioxothiolan-3-yl)-5-methoxypentanoic acid
CID 61130646
2-(1,1-Dioxothiolan-3-yl)-4-(2-methoxyethoxy)butanoic acid
CID 64189797
2-(1,1-Dioxothiolan-3-yl)-5-ethoxypentanoic acid
CID 65180988
2-(1,1-Dioxothiolan-3-yl)-4-hydroxy-5-methoxypentanoic acid
CID 79418100
2-(1,1-Dioxothiolan-3-yl)-4-hydroxypentanoic acid
CID 79418996
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)-2-(oxolan-3-yl)acetic acid
CID 79419159
2-(4-Hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentanoic acid
CID 79425546
2-(4-Hydroxy-1,1-dioxothiolan-3-yl)pentanoic acid
CID 79425769
2-(1,1-Dioxothiolan-3-yl)-2-(oxan-4-yl)acetic acid
CID 79426177

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-(1-methoxypropan-2-yloxy)pentanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-(1-methoxypropan-2-yloxy)pentanoic acid (CID 106991562) is 2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-(1-methoxypropan-2-yloxy)pentanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-(1-methoxypropan-2-yloxy)pentanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-(1-methoxypropan-2-yloxy)pentanoic acid is COCC(C)OCC(O)CC(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-(1-methoxypropan-2-yloxy)pentanoic acid?
The InChIKey is UGMATVUAZFKOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O7S/c1-9(6-19-2)20-7-11(14)5-12(13(15)16)10-3-4-21(17,18)8-10/h9-12,14H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-(1-methoxypropan-2-yloxy)pentanoic acid?
2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-(1-methoxypropan-2-yloxy)pentanoic acid has a molecular weight of 324.40 g/mol, XLogP of -0.08, 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-(1-methoxypropan-2-yloxy)pentanoic acid is sourced from PubChem (CID 106991562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).