(2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylic acid

C14H22O6 — CID 7308326

IUPAC(2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylic acid
SMILESCCOC12CCC(OCC)(CC1)[C@@H](C(=O)O)[C@H]2C(=O)O
InChIInChI=1S/C14H22O6/c1-3-19-13-5-7-14(8-6-13,20-4-2)10(12(17)18)9(13)11(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)(H,17,18)/t9-,10+,13?,14?
InChIKeyOIJWLQXMSOHSRY-XYAOECAESA-N
MW286.32 g/mol
LogP1.53
Rot. Bonds6

About (2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylic acid

(2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylic acid (PubChem CID 7308326) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is (2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylic acid
PubChem CID7308326
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name(2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylic acid
SMILESCCOC12CCC(OCC)(CC1)[C@@H](C(=O)O)[C@H]2C(=O)O
InChIInChI=1S/C14H22O6/c1-3-19-13-5-7-14(8-6-13,20-4-2)10(12(17)18)9(13)11(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)(H,17,18)/t9-,10+,13?,14?
InChIKeyOIJWLQXMSOHSRY-XYAOECAESA-N
XLogP1.53
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylic acid?
The IUPAC name of (2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylic acid (CID 7308326) is (2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylic acid.
What is the SMILES notation for (2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylic acid?
The canonical SMILES for (2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylic acid is CCOC12CCC(OCC)(CC1)[C@@H](C(=O)O)[C@H]2C(=O)O.
What is the InChIKey of (2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylic acid?
The InChIKey is OIJWLQXMSOHSRY-XYAOECAESA-N. The full InChI is InChI=1S/C14H22O6/c1-3-19-13-5-7-14(8-6-13,20-4-2)10(12(17)18)9(13)11(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)(H,17,18)/t9-,10+,13?,14?.
What are the key properties of (2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylic acid?
(2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylic acid has a molecular weight of 286.32 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylic acid is sourced from PubChem (CID 7308326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).