5-oxalo-6-[2-(2,3,4,5-tetracarboxy-6-oxalobenzoyl)oxyethoxycarbonyl]benzene-1,2,3,4-tetracarboxylic acid

C28H14O26 — CID 87910350

IUPAC5-oxalo-6-[2-(2,3,4,5-tetracarboxy-6-oxalobenzoyl)oxyethoxycarbonyl]benzene-1,2,3,4-tetracarboxylic acid
SMILESO=C(O)C(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)OCCOC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)C(=O)O
InChIInChI=1S/C28H14O26/c29-15(25(47)48)3-5(17(31)32)7(19(35)36)9(21(39)40)11(23(43)44)13(3)27(51)53-1-2-54-28(52)14-4(16(30)26(49)50)6(18(33)34)8(20(37)38)10(22(41)42)12(14)24(45)46/h1-2H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyJUVWUKFMKXHPAO-UHFFFAOYSA-N
MW766.39 g/mol
LogP-1.18
Rot. Bonds17

About 5-oxalo-6-[2-(2,3,4,5-tetracarboxy-6-oxalobenzoyl)oxyethoxycarbonyl]benzene-1,2,3,4-tetracarboxylic acid

5-oxalo-6-[2-(2,3,4,5-tetracarboxy-6-oxalobenzoyl)oxyethoxycarbonyl]benzene-1,2,3,4-tetracarboxylic acid (PubChem CID 87910350) has the molecular formula C28H14O26 and a molecular weight of 766.39 g/mol. Its IUPAC name is 5-oxalo-6-[2-(2,3,4,5-tetracarboxy-6-oxalobenzoyl)oxyethoxycarbonyl]benzene-1,2,3,4-tetracarboxylic acid.

Molecular Properties

Compound Name5-oxalo-6-[2-(2,3,4,5-tetracarboxy-6-oxalobenzoyl)oxyethoxycarbonyl]benzene-1,2,3,4-tetracarboxylic acid
PubChem CID87910350
Molecular FormulaC28H14O26
Molecular Weight766.39 g/mol
Exact Mass765.98
IUPAC Name5-oxalo-6-[2-(2,3,4,5-tetracarboxy-6-oxalobenzoyl)oxyethoxycarbonyl]benzene-1,2,3,4-tetracarboxylic acid
SMILESO=C(O)C(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)OCCOC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)C(=O)O
InChIInChI=1S/C28H14O26/c29-15(25(47)48)3-5(17(31)32)7(19(35)36)9(21(39)40)11(23(43)44)13(3)27(51)53-1-2-54-28(52)14-4(16(30)26(49)50)6(18(33)34)8(20(37)38)10(22(41)42)12(14)24(45)46/h1-2H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyJUVWUKFMKXHPAO-UHFFFAOYSA-N
XLogP-1.18
TPSA459.74 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.39
LogP ≤ 5-1.18
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-oxalo-6-[2-(2,3,4,5-tetracarboxy-6-oxalobenzoyl)oxyethoxycarbonyl]benzene-1,2,3,4-tetracarboxylic acid?
The IUPAC name of 5-oxalo-6-[2-(2,3,4,5-tetracarboxy-6-oxalobenzoyl)oxyethoxycarbonyl]benzene-1,2,3,4-tetracarboxylic acid (CID 87910350) is 5-oxalo-6-[2-(2,3,4,5-tetracarboxy-6-oxalobenzoyl)oxyethoxycarbonyl]benzene-1,2,3,4-tetracarboxylic acid.
What is the SMILES notation for 5-oxalo-6-[2-(2,3,4,5-tetracarboxy-6-oxalobenzoyl)oxyethoxycarbonyl]benzene-1,2,3,4-tetracarboxylic acid?
The canonical SMILES for 5-oxalo-6-[2-(2,3,4,5-tetracarboxy-6-oxalobenzoyl)oxyethoxycarbonyl]benzene-1,2,3,4-tetracarboxylic acid is O=C(O)C(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)OCCOC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)C(=O)O.
What is the InChIKey of 5-oxalo-6-[2-(2,3,4,5-tetracarboxy-6-oxalobenzoyl)oxyethoxycarbonyl]benzene-1,2,3,4-tetracarboxylic acid?
The InChIKey is JUVWUKFMKXHPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14O26/c29-15(25(47)48)3-5(17(31)32)7(19(35)36)9(21(39)40)11(23(43)44)13(3)27(51)53-1-2-54-28(52)14-4(16(30)26(49)50)6(18(33)34)8(20(37)38)10(22(41)42)12(14)24(45)46/h1-2H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50).
What are the key properties of 5-oxalo-6-[2-(2,3,4,5-tetracarboxy-6-oxalobenzoyl)oxyethoxycarbonyl]benzene-1,2,3,4-tetracarboxylic acid?
5-oxalo-6-[2-(2,3,4,5-tetracarboxy-6-oxalobenzoyl)oxyethoxycarbonyl]benzene-1,2,3,4-tetracarboxylic acid has a molecular weight of 766.39 g/mol, XLogP of -1.18, 17 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxalo-6-[2-(2,3,4,5-tetracarboxy-6-oxalobenzoyl)oxyethoxycarbonyl]benzene-1,2,3,4-tetracarboxylic acid is sourced from PubChem (CID 87910350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).