2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-propan-2-yloxypentanoic acid

C12H22O6S — CID 79418998

IUPAC2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-propan-2-yloxypentanoic acid
SMILESCC(C)OCC(O)CC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22O6S/c1-8(2)18-6-10(13)5-11(12(14)15)9-3-4-19(16,17)7-9/h8-11,13H,3-7H2,1-2H3,(H,14,15)
InChIKeySFFYGGTZPWXHFB-UHFFFAOYSA-N
MW294.37 g/mol
LogP0.30
Rot. Bonds7

About 2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-propan-2-yloxypentanoic acid

2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-propan-2-yloxypentanoic acid (PubChem CID 79418998) has the molecular formula C12H22O6S and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-propan-2-yloxypentanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-propan-2-yloxypentanoic acid
PubChem CID79418998
Molecular FormulaC12H22O6S
Molecular Weight294.37 g/mol
Exact Mass294.11
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-propan-2-yloxypentanoic acid
SMILESCC(C)OCC(O)CC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22O6S/c1-8(2)18-6-10(13)5-11(12(14)15)9-3-4-19(16,17)7-9/h8-11,13H,3-7H2,1-2H3,(H,14,15)
InChIKeySFFYGGTZPWXHFB-UHFFFAOYSA-N
XLogP0.30
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-propan-2-yloxypentanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-propan-2-yloxypentanoic acid (CID 79418998) is 2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-propan-2-yloxypentanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-propan-2-yloxypentanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-propan-2-yloxypentanoic acid is CC(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-propan-2-yloxypentanoic acid?
The InChIKey is SFFYGGTZPWXHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6S/c1-8(2)18-6-10(13)5-11(12(14)15)9-3-4-19(16,17)7-9/h8-11,13H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-propan-2-yloxypentanoic acid?
2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-propan-2-yloxypentanoic acid has a molecular weight of 294.37 g/mol, XLogP of 0.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-4-hydroxy-5-propan-2-yloxypentanoic acid is sourced from PubChem (CID 79418998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).