1,4,7,10,13-pentaoxa-16-thiacyclooctadecane-3,14,17-trione

C12H18O8S — CID 559654

IUPAC1,4,7,10,13-pentaoxa-16-thiacyclooctadecane-3,14,17-trione
SMILESO=C1COCC(=O)SCC(=O)OCCOCCOCCO1
InChIInChI=1S/C12H18O8S/c13-10-7-18-8-12(15)21-9-11(14)20-6-4-17-2-1-16-3-5-19-10/h1-9H2
InChIKeyNQVYWSHBYVOBJU-UHFFFAOYSA-N
MW322.34 g/mol
LogP-0.60
Rot. Bonds

About 1,4,7,10,13-pentaoxa-16-thiacyclooctadecane-3,14,17-trione

1,4,7,10,13-pentaoxa-16-thiacyclooctadecane-3,14,17-trione (PubChem CID 559654) has the molecular formula C12H18O8S and a molecular weight of 322.34 g/mol. Its IUPAC name is 1,4,7,10,13-pentaoxa-16-thiacyclooctadecane-3,14,17-trione.

Molecular Properties

Compound Name1,4,7,10,13-pentaoxa-16-thiacyclooctadecane-3,14,17-trione
PubChem CID559654
Molecular FormulaC12H18O8S
Molecular Weight322.34 g/mol
Exact Mass322.07
IUPAC Name1,4,7,10,13-pentaoxa-16-thiacyclooctadecane-3,14,17-trione
SMILESO=C1COCC(=O)SCC(=O)OCCOCCOCCO1
InChIInChI=1S/C12H18O8S/c13-10-7-18-8-12(15)21-9-11(14)20-6-4-17-2-1-16-3-5-19-10/h1-9H2
InChIKeyNQVYWSHBYVOBJU-UHFFFAOYSA-N
XLogP-0.60
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13-pentaoxa-16-thiacyclooctadecane-3,14,17-trione?
The IUPAC name of 1,4,7,10,13-pentaoxa-16-thiacyclooctadecane-3,14,17-trione (CID 559654) is 1,4,7,10,13-pentaoxa-16-thiacyclooctadecane-3,14,17-trione.
What is the SMILES notation for 1,4,7,10,13-pentaoxa-16-thiacyclooctadecane-3,14,17-trione?
The canonical SMILES for 1,4,7,10,13-pentaoxa-16-thiacyclooctadecane-3,14,17-trione is O=C1COCC(=O)SCC(=O)OCCOCCOCCO1.
What is the InChIKey of 1,4,7,10,13-pentaoxa-16-thiacyclooctadecane-3,14,17-trione?
The InChIKey is NQVYWSHBYVOBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O8S/c13-10-7-18-8-12(15)21-9-11(14)20-6-4-17-2-1-16-3-5-19-10/h1-9H2.
What are the key properties of 1,4,7,10,13-pentaoxa-16-thiacyclooctadecane-3,14,17-trione?
1,4,7,10,13-pentaoxa-16-thiacyclooctadecane-3,14,17-trione has a molecular weight of 322.34 g/mol, XLogP of -0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13-pentaoxa-16-thiacyclooctadecane-3,14,17-trione is sourced from PubChem (CID 559654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).