(7,9-dihydroxy-1,1,6,6-tetraoxo-[1,4,2,3,5,8]dioxatetrathiocino[6,7-c]pyrrol-8-yl) propanoate

C7H7NO10S4 — CID 91209341

IUPAC(7,9-dihydroxy-1,1,6,6-tetraoxo-[1,4,2,3,5,8]dioxatetrathiocino[6,7-c]pyrrol-8-yl) propanoate
SMILESCCC(=O)On1c(O)c2c(c1O)S(=O)(=O)OSSOS2(=O)=O
InChIInChI=1S/C7H7NO10S4/c1-2-3(9)16-8-6(10)4-5(7(8)11)22(14,15)18-20-19-17-21(4,12)13/h10-11H,2H2,1H3
InChIKeyIJXFQGNPRSOZFJ-UHFFFAOYSA-N
MW393.40 g/mol
LogP-0.10
Rot. Bonds2

About (7,9-dihydroxy-1,1,6,6-tetraoxo-[1,4,2,3,5,8]dioxatetrathiocino[6,7-c]pyrrol-8-yl) propanoate

(7,9-dihydroxy-1,1,6,6-tetraoxo-[1,4,2,3,5,8]dioxatetrathiocino[6,7-c]pyrrol-8-yl) propanoate (PubChem CID 91209341) has the molecular formula C7H7NO10S4 and a molecular weight of 393.40 g/mol. Its IUPAC name is (7,9-dihydroxy-1,1,6,6-tetraoxo-[1,4,2,3,5,8]dioxatetrathiocino[6,7-c]pyrrol-8-yl) propanoate.

Molecular Properties

Compound Name(7,9-dihydroxy-1,1,6,6-tetraoxo-[1,4,2,3,5,8]dioxatetrathiocino[6,7-c]pyrrol-8-yl) propanoate
PubChem CID91209341
Molecular FormulaC7H7NO10S4
Molecular Weight393.40 g/mol
Exact Mass392.90
IUPAC Name(7,9-dihydroxy-1,1,6,6-tetraoxo-[1,4,2,3,5,8]dioxatetrathiocino[6,7-c]pyrrol-8-yl) propanoate
SMILESCCC(=O)On1c(O)c2c(c1O)S(=O)(=O)OSSOS2(=O)=O
InChIInChI=1S/C7H7NO10S4/c1-2-3(9)16-8-6(10)4-5(7(8)11)22(14,15)18-20-19-17-21(4,12)13/h10-11H,2H2,1H3
InChIKeyIJXFQGNPRSOZFJ-UHFFFAOYSA-N
XLogP-0.10
TPSA158.43 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.40
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

1-Acetyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53936465
2,5-Dihydroxy-1-propanoyloxypyrrole-3-sulfonic acid
CID 54495103
1,2,5-Trihydroxy-4-methylpyrrole-3-sulfonic acid
CID 56982909
1-[2-(Disulfanyl)propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 90972514
(2,5-Dihydroxy-3-methoxysulfonylpyrrol-1-yl) acetate
CID 91582119

Frequently Asked Questions

What is the IUPAC name of (7,9-dihydroxy-1,1,6,6-tetraoxo-[1,4,2,3,5,8]dioxatetrathiocino[6,7-c]pyrrol-8-yl) propanoate?
The IUPAC name of (7,9-dihydroxy-1,1,6,6-tetraoxo-[1,4,2,3,5,8]dioxatetrathiocino[6,7-c]pyrrol-8-yl) propanoate (CID 91209341) is (7,9-dihydroxy-1,1,6,6-tetraoxo-[1,4,2,3,5,8]dioxatetrathiocino[6,7-c]pyrrol-8-yl) propanoate.
What is the SMILES notation for (7,9-dihydroxy-1,1,6,6-tetraoxo-[1,4,2,3,5,8]dioxatetrathiocino[6,7-c]pyrrol-8-yl) propanoate?
The canonical SMILES for (7,9-dihydroxy-1,1,6,6-tetraoxo-[1,4,2,3,5,8]dioxatetrathiocino[6,7-c]pyrrol-8-yl) propanoate is CCC(=O)On1c(O)c2c(c1O)S(=O)(=O)OSSOS2(=O)=O.
What is the InChIKey of (7,9-dihydroxy-1,1,6,6-tetraoxo-[1,4,2,3,5,8]dioxatetrathiocino[6,7-c]pyrrol-8-yl) propanoate?
The InChIKey is IJXFQGNPRSOZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO10S4/c1-2-3(9)16-8-6(10)4-5(7(8)11)22(14,15)18-20-19-17-21(4,12)13/h10-11H,2H2,1H3.
What are the key properties of (7,9-dihydroxy-1,1,6,6-tetraoxo-[1,4,2,3,5,8]dioxatetrathiocino[6,7-c]pyrrol-8-yl) propanoate?
(7,9-dihydroxy-1,1,6,6-tetraoxo-[1,4,2,3,5,8]dioxatetrathiocino[6,7-c]pyrrol-8-yl) propanoate has a molecular weight of 393.40 g/mol, XLogP of -0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (7,9-dihydroxy-1,1,6,6-tetraoxo-[1,4,2,3,5,8]dioxatetrathiocino[6,7-c]pyrrol-8-yl) propanoate is sourced from PubChem (CID 91209341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).