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

C14H20O6-2 — CID 7308325

IUPAC(2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylate
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)/p-2/t9-,10+,13?,14?
InChIKeyOIJWLQXMSOHSRY-XYAOECAESA-L
MW284.31 g/mol
LogP-1.14
Rot. Bonds6

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

(2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylate (PubChem CID 7308325) has the molecular formula C14H20O6-2 and a molecular weight of 284.31 g/mol. Its IUPAC name is (2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylate.

Molecular Properties

Compound Name(2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylate
PubChem CID7308325
Molecular FormulaC14H20O6-2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name(2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylate
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)/p-2/t9-,10+,13?,14?
InChIKeyOIJWLQXMSOHSRY-XYAOECAESA-L
XLogP-1.14
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 5-1.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylate?
The IUPAC name of (2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylate (CID 7308325) is (2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylate.
What is the SMILES notation for (2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylate?
The canonical SMILES for (2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylate 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-dicarboxylate?
The InChIKey is OIJWLQXMSOHSRY-XYAOECAESA-L. 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)/p-2/t9-,10+,13?,14?.
What are the key properties of (2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylate?
(2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylate has a molecular weight of 284.31 g/mol, XLogP of -1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1,4-diethoxybicyclo[2.2.2]octane-2,3-dicarboxylate is sourced from PubChem (CID 7308325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).