1,4,10,13-tetraoxa-7,16-dithiacyclooctadec-2-yl hydrogen carbonate

C13H24O7S2 — CID 67579947

IUPAC1,4,10,13-tetraoxa-7,16-dithiacyclooctadec-2-yl hydrogen carbonate
SMILESO=C(O)OC1COCCSCCOCCOCCSCCO1
InChIInChI=1S/C13H24O7S2/c14-13(15)20-12-11-18-5-9-21-7-3-16-1-2-17-4-8-22-10-6-19-12/h12H,1-11H2,(H,14,15)
InChIKeyMKOITRSYJQEUKR-UHFFFAOYSA-N
MW356.46 g/mol
LogP1.55
Rot. Bonds1

About 1,4,10,13-tetraoxa-7,16-dithiacyclooctadec-2-yl hydrogen carbonate

1,4,10,13-tetraoxa-7,16-dithiacyclooctadec-2-yl hydrogen carbonate (PubChem CID 67579947) has the molecular formula C13H24O7S2 and a molecular weight of 356.46 g/mol. Its IUPAC name is 1,4,10,13-tetraoxa-7,16-dithiacyclooctadec-2-yl hydrogen carbonate.

Molecular Properties

Compound Name1,4,10,13-tetraoxa-7,16-dithiacyclooctadec-2-yl hydrogen carbonate
PubChem CID67579947
Molecular FormulaC13H24O7S2
Molecular Weight356.46 g/mol
Exact Mass356.10
IUPAC Name1,4,10,13-tetraoxa-7,16-dithiacyclooctadec-2-yl hydrogen carbonate
SMILESO=C(O)OC1COCCSCCOCCOCCSCCO1
InChIInChI=1S/C13H24O7S2/c14-13(15)20-12-11-18-5-9-21-7-3-16-1-2-17-4-8-22-10-6-19-12/h12H,1-11H2,(H,14,15)
InChIKeyMKOITRSYJQEUKR-UHFFFAOYSA-N
XLogP1.55
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,4,10,13-tetraoxa-7,16-dithiacyclooctadec-2-yl hydrogen carbonate?
The IUPAC name of 1,4,10,13-tetraoxa-7,16-dithiacyclooctadec-2-yl hydrogen carbonate (CID 67579947) is 1,4,10,13-tetraoxa-7,16-dithiacyclooctadec-2-yl hydrogen carbonate.
What is the SMILES notation for 1,4,10,13-tetraoxa-7,16-dithiacyclooctadec-2-yl hydrogen carbonate?
The canonical SMILES for 1,4,10,13-tetraoxa-7,16-dithiacyclooctadec-2-yl hydrogen carbonate is O=C(O)OC1COCCSCCOCCOCCSCCO1.
What is the InChIKey of 1,4,10,13-tetraoxa-7,16-dithiacyclooctadec-2-yl hydrogen carbonate?
The InChIKey is MKOITRSYJQEUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O7S2/c14-13(15)20-12-11-18-5-9-21-7-3-16-1-2-17-4-8-22-10-6-19-12/h12H,1-11H2,(H,14,15).
What are the key properties of 1,4,10,13-tetraoxa-7,16-dithiacyclooctadec-2-yl hydrogen carbonate?
1,4,10,13-tetraoxa-7,16-dithiacyclooctadec-2-yl hydrogen carbonate has a molecular weight of 356.46 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,10,13-tetraoxa-7,16-dithiacyclooctadec-2-yl hydrogen carbonate is sourced from PubChem (CID 67579947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).