1,4,10,13-tetraoxa-7,16-dithiacyclooctadecane-2-carboxylic acid

C13H24O6S2 — CID 14298471

IUPAC1,4,10,13-tetraoxa-7,16-dithiacyclooctadecane-2-carboxylic acid
SMILESO=C(O)C1COCCSCCOCCOCCSCCO1
InChIInChI=1S/C13H24O6S2/c14-13(15)12-11-18-5-9-20-7-3-16-1-2-17-4-8-21-10-6-19-12/h12H,1-11H2,(H,14,15)
InChIKeyCEFWAIRKVJPILS-UHFFFAOYSA-N
MW340.46 g/mol
LogP0.99
Rot. Bonds1

About 1,4,10,13-tetraoxa-7,16-dithiacyclooctadecane-2-carboxylic acid

1,4,10,13-tetraoxa-7,16-dithiacyclooctadecane-2-carboxylic acid (PubChem CID 14298471) has the molecular formula C13H24O6S2 and a molecular weight of 340.46 g/mol. Its IUPAC name is 1,4,10,13-tetraoxa-7,16-dithiacyclooctadecane-2-carboxylic acid.

Molecular Properties

Compound Name1,4,10,13-tetraoxa-7,16-dithiacyclooctadecane-2-carboxylic acid
PubChem CID14298471
Molecular FormulaC13H24O6S2
Molecular Weight340.46 g/mol
Exact Mass340.10
IUPAC Name1,4,10,13-tetraoxa-7,16-dithiacyclooctadecane-2-carboxylic acid
SMILESO=C(O)C1COCCSCCOCCOCCSCCO1
InChIInChI=1S/C13H24O6S2/c14-13(15)12-11-18-5-9-20-7-3-16-1-2-17-4-8-21-10-6-19-12/h12H,1-11H2,(H,14,15)
InChIKeyCEFWAIRKVJPILS-UHFFFAOYSA-N
XLogP0.99
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1,4,10,13-tetraoxa-7,16-dithiacyclooctadecane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4,10,13-tetraoxa-7,16-dithiacyclooctadecane-2-carboxylic acid?
The IUPAC name of 1,4,10,13-tetraoxa-7,16-dithiacyclooctadecane-2-carboxylic acid (CID 14298471) is 1,4,10,13-tetraoxa-7,16-dithiacyclooctadecane-2-carboxylic acid.
What is the SMILES notation for 1,4,10,13-tetraoxa-7,16-dithiacyclooctadecane-2-carboxylic acid?
The canonical SMILES for 1,4,10,13-tetraoxa-7,16-dithiacyclooctadecane-2-carboxylic acid is O=C(O)C1COCCSCCOCCOCCSCCO1.
What is the InChIKey of 1,4,10,13-tetraoxa-7,16-dithiacyclooctadecane-2-carboxylic acid?
The InChIKey is CEFWAIRKVJPILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O6S2/c14-13(15)12-11-18-5-9-20-7-3-16-1-2-17-4-8-21-10-6-19-12/h12H,1-11H2,(H,14,15).
What are the key properties of 1,4,10,13-tetraoxa-7,16-dithiacyclooctadecane-2-carboxylic acid?
1,4,10,13-tetraoxa-7,16-dithiacyclooctadecane-2-carboxylic acid has a molecular weight of 340.46 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,10,13-tetraoxa-7,16-dithiacyclooctadecane-2-carboxylic acid is sourced from PubChem (CID 14298471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).