1-[2-oxo-2-[2-(2,3,5-tricarboxy-1-bicyclo[2.2.1]heptanyl)acetyl]oxyethyl]bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid

C24H26O15 — CID 57283987

IUPAC1-[2-oxo-2-[2-(2,3,5-tricarboxy-1-bicyclo[2.2.1]heptanyl)acetyl]oxyethyl]bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid
SMILESO=C(CC12CC(C(=O)O)C(C1)C(C(=O)O)C2C(=O)O)OC(=O)CC12CC(C(=O)O)C(C1)C(C(=O)O)C2C(=O)O
InChIInChI=1S/C24H26O15/c25-11(5-23-1-7(9(3-23)17(27)28)13(19(31)32)15(23)21(35)36)39-12(26)6-24-2-8(10(4-24)18(29)30)14(20(33)34)16(24)22(37)38/h7-10,13-16H,1-6H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyHUIXZSRJPWOCEB-UHFFFAOYSA-N
MW554.46 g/mol
LogP-0.14
Rot. Bonds10

About 1-[2-oxo-2-[2-(2,3,5-tricarboxy-1-bicyclo[2.2.1]heptanyl)acetyl]oxyethyl]bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid

1-[2-oxo-2-[2-(2,3,5-tricarboxy-1-bicyclo[2.2.1]heptanyl)acetyl]oxyethyl]bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid (PubChem CID 57283987) has the molecular formula C24H26O15 and a molecular weight of 554.46 g/mol. Its IUPAC name is 1-[2-oxo-2-[2-(2,3,5-tricarboxy-1-bicyclo[2.2.1]heptanyl)acetyl]oxyethyl]bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-[2-(2,3,5-tricarboxy-1-bicyclo[2.2.1]heptanyl)acetyl]oxyethyl]bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid
PubChem CID57283987
Molecular FormulaC24H26O15
Molecular Weight554.46 g/mol
Exact Mass554.13
IUPAC Name1-[2-oxo-2-[2-(2,3,5-tricarboxy-1-bicyclo[2.2.1]heptanyl)acetyl]oxyethyl]bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid
SMILESO=C(CC12CC(C(=O)O)C(C1)C(C(=O)O)C2C(=O)O)OC(=O)CC12CC(C(=O)O)C(C1)C(C(=O)O)C2C(=O)O
InChIInChI=1S/C24H26O15/c25-11(5-23-1-7(9(3-23)17(27)28)13(19(31)32)15(23)21(35)36)39-12(26)6-24-2-8(10(4-24)18(29)30)14(20(33)34)16(24)22(37)38/h7-10,13-16H,1-6H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyHUIXZSRJPWOCEB-UHFFFAOYSA-N
XLogP-0.14
TPSA267.17 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.46
LogP ≤ 5-0.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[2-(2,3,5-tricarboxy-1-bicyclo[2.2.1]heptanyl)acetyl]oxyethyl]bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid?
The IUPAC name of 1-[2-oxo-2-[2-(2,3,5-tricarboxy-1-bicyclo[2.2.1]heptanyl)acetyl]oxyethyl]bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid (CID 57283987) is 1-[2-oxo-2-[2-(2,3,5-tricarboxy-1-bicyclo[2.2.1]heptanyl)acetyl]oxyethyl]bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-[2-(2,3,5-tricarboxy-1-bicyclo[2.2.1]heptanyl)acetyl]oxyethyl]bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid?
The canonical SMILES for 1-[2-oxo-2-[2-(2,3,5-tricarboxy-1-bicyclo[2.2.1]heptanyl)acetyl]oxyethyl]bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid is O=C(CC12CC(C(=O)O)C(C1)C(C(=O)O)C2C(=O)O)OC(=O)CC12CC(C(=O)O)C(C1)C(C(=O)O)C2C(=O)O.
What is the InChIKey of 1-[2-oxo-2-[2-(2,3,5-tricarboxy-1-bicyclo[2.2.1]heptanyl)acetyl]oxyethyl]bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid?
The InChIKey is HUIXZSRJPWOCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O15/c25-11(5-23-1-7(9(3-23)17(27)28)13(19(31)32)15(23)21(35)36)39-12(26)6-24-2-8(10(4-24)18(29)30)14(20(33)34)16(24)22(37)38/h7-10,13-16H,1-6H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 1-[2-oxo-2-[2-(2,3,5-tricarboxy-1-bicyclo[2.2.1]heptanyl)acetyl]oxyethyl]bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid?
1-[2-oxo-2-[2-(2,3,5-tricarboxy-1-bicyclo[2.2.1]heptanyl)acetyl]oxyethyl]bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid has a molecular weight of 554.46 g/mol, XLogP of -0.14, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[2-(2,3,5-tricarboxy-1-bicyclo[2.2.1]heptanyl)acetyl]oxyethyl]bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid is sourced from PubChem (CID 57283987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).