2-hydroxy-3-(10-methyl-2,7-dioxooxecan-5-yl)sulfanylpropanoic acid

C13H20O6S — CID 23757162

IUPAC2-hydroxy-3-(10-methyl-2,7-dioxooxecan-5-yl)sulfanylpropanoic acid
SMILESCC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1
InChIInChI=1S/C13H20O6S/c1-8-2-3-9(14)6-10(4-5-12(16)19-8)20-7-11(15)13(17)18/h8,10-11,15H,2-7H2,1H3,(H,17,18)
InChIKeyOGTDCWCKOKLYSK-UHFFFAOYSA-N
MW304.36 g/mol
LogP1.00
Rot. Bonds4

About 2-hydroxy-3-(10-methyl-2,7-dioxooxecan-5-yl)sulfanylpropanoic acid

2-hydroxy-3-(10-methyl-2,7-dioxooxecan-5-yl)sulfanylpropanoic acid (PubChem CID 23757162) has the molecular formula C13H20O6S and a molecular weight of 304.36 g/mol. Its IUPAC name is 2-hydroxy-3-(10-methyl-2,7-dioxooxecan-5-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(10-methyl-2,7-dioxooxecan-5-yl)sulfanylpropanoic acid
PubChem CID23757162
Molecular FormulaC13H20O6S
Molecular Weight304.36 g/mol
Exact Mass304.10
IUPAC Name2-hydroxy-3-(10-methyl-2,7-dioxooxecan-5-yl)sulfanylpropanoic acid
SMILESCC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1
InChIInChI=1S/C13H20O6S/c1-8-2-3-9(14)6-10(4-5-12(16)19-8)20-7-11(15)13(17)18/h8,10-11,15H,2-7H2,1H3,(H,17,18)
InChIKeyOGTDCWCKOKLYSK-UHFFFAOYSA-N
XLogP1.00
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(10-methyl-2,7-dioxooxecan-5-yl)sulfanylpropanoic acid?
The IUPAC name of 2-hydroxy-3-(10-methyl-2,7-dioxooxecan-5-yl)sulfanylpropanoic acid (CID 23757162) is 2-hydroxy-3-(10-methyl-2,7-dioxooxecan-5-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-hydroxy-3-(10-methyl-2,7-dioxooxecan-5-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-hydroxy-3-(10-methyl-2,7-dioxooxecan-5-yl)sulfanylpropanoic acid is CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1.
What is the InChIKey of 2-hydroxy-3-(10-methyl-2,7-dioxooxecan-5-yl)sulfanylpropanoic acid?
The InChIKey is OGTDCWCKOKLYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6S/c1-8-2-3-9(14)6-10(4-5-12(16)19-8)20-7-11(15)13(17)18/h8,10-11,15H,2-7H2,1H3,(H,17,18).
What are the key properties of 2-hydroxy-3-(10-methyl-2,7-dioxooxecan-5-yl)sulfanylpropanoic acid?
2-hydroxy-3-(10-methyl-2,7-dioxooxecan-5-yl)sulfanylpropanoic acid has a molecular weight of 304.36 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(10-methyl-2,7-dioxooxecan-5-yl)sulfanylpropanoic acid is sourced from PubChem (CID 23757162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).