1,4-diacetyloxybicyclo[2.2.2]octane-2,3-dicarboxylic acid

C14H18O8 — CID 536108

IUPAC1,4-diacetyloxybicyclo[2.2.2]octane-2,3-dicarboxylic acid
SMILESCC(=O)OC12CCC(OC(C)=O)(CC1)C(C(=O)O)C2C(=O)O
InChIInChI=1S/C14H18O8/c1-7(15)21-13-3-5-14(6-4-13,22-8(2)16)10(12(19)20)9(13)11(17)18/h9-10H,3-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUBJDLLDSAJSTEF-UHFFFAOYSA-N
MW314.29 g/mol
LogP0.58
Rot. Bonds4

About 1,4-diacetyloxybicyclo[2.2.2]octane-2,3-dicarboxylic acid

1,4-diacetyloxybicyclo[2.2.2]octane-2,3-dicarboxylic acid (PubChem CID 536108) has the molecular formula C14H18O8 and a molecular weight of 314.29 g/mol. Its IUPAC name is 1,4-diacetyloxybicyclo[2.2.2]octane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name1,4-diacetyloxybicyclo[2.2.2]octane-2,3-dicarboxylic acid
PubChem CID536108
Molecular FormulaC14H18O8
Molecular Weight314.29 g/mol
Exact Mass314.10
IUPAC Name1,4-diacetyloxybicyclo[2.2.2]octane-2,3-dicarboxylic acid
SMILESCC(=O)OC12CCC(OC(C)=O)(CC1)C(C(=O)O)C2C(=O)O
InChIInChI=1S/C14H18O8/c1-7(15)21-13-3-5-14(6-4-13,22-8(2)16)10(12(19)20)9(13)11(17)18/h9-10H,3-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUBJDLLDSAJSTEF-UHFFFAOYSA-N
XLogP0.58
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-diacetyloxybicyclo[2.2.2]octane-2,3-dicarboxylic acid?
The IUPAC name of 1,4-diacetyloxybicyclo[2.2.2]octane-2,3-dicarboxylic acid (CID 536108) is 1,4-diacetyloxybicyclo[2.2.2]octane-2,3-dicarboxylic acid.
What is the SMILES notation for 1,4-diacetyloxybicyclo[2.2.2]octane-2,3-dicarboxylic acid?
The canonical SMILES for 1,4-diacetyloxybicyclo[2.2.2]octane-2,3-dicarboxylic acid is CC(=O)OC12CCC(OC(C)=O)(CC1)C(C(=O)O)C2C(=O)O.
What is the InChIKey of 1,4-diacetyloxybicyclo[2.2.2]octane-2,3-dicarboxylic acid?
The InChIKey is UBJDLLDSAJSTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O8/c1-7(15)21-13-3-5-14(6-4-13,22-8(2)16)10(12(19)20)9(13)11(17)18/h9-10H,3-6H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 1,4-diacetyloxybicyclo[2.2.2]octane-2,3-dicarboxylic acid?
1,4-diacetyloxybicyclo[2.2.2]octane-2,3-dicarboxylic acid has a molecular weight of 314.29 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diacetyloxybicyclo[2.2.2]octane-2,3-dicarboxylic acid is sourced from PubChem (CID 536108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).