4-acetyl-5-hydroxy-6-(2-oxoheptyl)thiomorpholine-3-carboxylic acid

C14H23NO5S — CID 91596706

IUPAC4-acetyl-5-hydroxy-6-(2-oxoheptyl)thiomorpholine-3-carboxylic acid
SMILESCCCCCC(=O)CC1SCC(C(=O)O)N(C(C)=O)C1O
InChIInChI=1S/C14H23NO5S/c1-3-4-5-6-10(17)7-12-13(18)15(9(2)16)11(8-21-12)14(19)20/h11-13,18H,3-8H2,1-2H3,(H,19,20)
InChIKeyHOLWUDIPJYOKPG-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.26
Rot. Bonds7

About 4-acetyl-5-hydroxy-6-(2-oxoheptyl)thiomorpholine-3-carboxylic acid

4-acetyl-5-hydroxy-6-(2-oxoheptyl)thiomorpholine-3-carboxylic acid (PubChem CID 91596706) has the molecular formula C14H23NO5S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-acetyl-5-hydroxy-6-(2-oxoheptyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-5-hydroxy-6-(2-oxoheptyl)thiomorpholine-3-carboxylic acid
PubChem CID91596706
Molecular FormulaC14H23NO5S
Molecular Weight317.41 g/mol
Exact Mass317.13
IUPAC Name4-acetyl-5-hydroxy-6-(2-oxoheptyl)thiomorpholine-3-carboxylic acid
SMILESCCCCCC(=O)CC1SCC(C(=O)O)N(C(C)=O)C1O
InChIInChI=1S/C14H23NO5S/c1-3-4-5-6-10(17)7-12-13(18)15(9(2)16)11(8-21-12)14(19)20/h11-13,18H,3-8H2,1-2H3,(H,19,20)
InChIKeyHOLWUDIPJYOKPG-UHFFFAOYSA-N
XLogP1.26
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-hydroxy-6-(2-oxoheptyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-acetyl-5-hydroxy-6-(2-oxoheptyl)thiomorpholine-3-carboxylic acid (CID 91596706) is 4-acetyl-5-hydroxy-6-(2-oxoheptyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-acetyl-5-hydroxy-6-(2-oxoheptyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-acetyl-5-hydroxy-6-(2-oxoheptyl)thiomorpholine-3-carboxylic acid is CCCCCC(=O)CC1SCC(C(=O)O)N(C(C)=O)C1O.
What is the InChIKey of 4-acetyl-5-hydroxy-6-(2-oxoheptyl)thiomorpholine-3-carboxylic acid?
The InChIKey is HOLWUDIPJYOKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5S/c1-3-4-5-6-10(17)7-12-13(18)15(9(2)16)11(8-21-12)14(19)20/h11-13,18H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 4-acetyl-5-hydroxy-6-(2-oxoheptyl)thiomorpholine-3-carboxylic acid?
4-acetyl-5-hydroxy-6-(2-oxoheptyl)thiomorpholine-3-carboxylic acid has a molecular weight of 317.41 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-hydroxy-6-(2-oxoheptyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 91596706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).