2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4,5-dicarboxylic acid

C18H22O8S6 — CID 11800960

IUPAC2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4,5-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)SC(=C2SC3=C(SCCOCCOCCOCCOCCS3)S2)S1
InChIInChI=1S/C18H22O8S6/c19-13(20)11-12(14(21)22)30-17(29-11)18-31-15-16(32-18)28-10-8-26-6-4-24-2-1-23-3-5-25-7-9-27-15/h1-10H2,(H,19,20)(H,21,22)
InChIKeyGSEPWPCCYTTWID-UHFFFAOYSA-N
MW558.77 g/mol
LogP4.13
Rot. Bonds2

About 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4,5-dicarboxylic acid

2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4,5-dicarboxylic acid (PubChem CID 11800960) has the molecular formula C18H22O8S6 and a molecular weight of 558.77 g/mol. Its IUPAC name is 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4,5-dicarboxylic acid
PubChem CID11800960
Molecular FormulaC18H22O8S6
Molecular Weight558.77 g/mol
Exact Mass557.96
IUPAC Name2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4,5-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)SC(=C2SC3=C(SCCOCCOCCOCCOCCS3)S2)S1
InChIInChI=1S/C18H22O8S6/c19-13(20)11-12(14(21)22)30-17(29-11)18-31-15-16(32-18)28-10-8-26-6-4-24-2-1-23-3-5-25-7-9-27-15/h1-10H2,(H,19,20)(H,21,22)
InChIKeyGSEPWPCCYTTWID-UHFFFAOYSA-N
XLogP4.13
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.77
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4,5-dicarboxylic acid with MolForge

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Related Compounds

Dimethyl 2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 10578425
2-(5,8,11,14-Tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylic acid
CID 10649498
Dimethyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 11801493
Dimethyl 2-(5,8,11,14,17-pentaoxa-2,20,22,24-tetrathiabicyclo[19.3.0]tetracos-1(21)-en-23-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 11802142

Frequently Asked Questions

What is the IUPAC name of 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4,5-dicarboxylic acid?
The IUPAC name of 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4,5-dicarboxylic acid (CID 11800960) is 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4,5-dicarboxylic acid.
What is the SMILES notation for 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4,5-dicarboxylic acid?
The canonical SMILES for 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4,5-dicarboxylic acid is O=C(O)C1=C(C(=O)O)SC(=C2SC3=C(SCCOCCOCCOCCOCCS3)S2)S1.
What is the InChIKey of 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4,5-dicarboxylic acid?
The InChIKey is GSEPWPCCYTTWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O8S6/c19-13(20)11-12(14(21)22)30-17(29-11)18-31-15-16(32-18)28-10-8-26-6-4-24-2-1-23-3-5-25-7-9-27-15/h1-10H2,(H,19,20)(H,21,22).
What are the key properties of 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4,5-dicarboxylic acid?
2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4,5-dicarboxylic acid has a molecular weight of 558.77 g/mol, XLogP of 4.13, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4,5-dicarboxylic acid is sourced from PubChem (CID 11800960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).