(2S,3S)-bicyclo[2.2.2]octane-2,3-dicarboxylic acid

C10H14O4 — CID 6928805

IUPAC(2S,3S)-bicyclo[2.2.2]octane-2,3-dicarboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1C(=O)O
InChIInChI=1S/C10H14O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h5-8H,1-4H2,(H,11,12)(H,13,14)/t5?,6?,7-,8-/m0/s1
InChIKeyDOYWWWWTUGGBQS-GHNGIAPOSA-N
MW198.22 g/mol
LogP1.21
Rot. Bonds2

About (2S,3S)-bicyclo[2.2.2]octane-2,3-dicarboxylic acid

(2S,3S)-bicyclo[2.2.2]octane-2,3-dicarboxylic acid (PubChem CID 6928805) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (2S,3S)-bicyclo[2.2.2]octane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(2S,3S)-bicyclo[2.2.2]octane-2,3-dicarboxylic acid
PubChem CID6928805
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(2S,3S)-bicyclo[2.2.2]octane-2,3-dicarboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1C(=O)O
InChIInChI=1S/C10H14O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h5-8H,1-4H2,(H,11,12)(H,13,14)/t5?,6?,7-,8-/m0/s1
InChIKeyDOYWWWWTUGGBQS-GHNGIAPOSA-N
XLogP1.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-bicyclo[2.2.2]octane-2,3-dicarboxylic acid?
The IUPAC name of (2S,3S)-bicyclo[2.2.2]octane-2,3-dicarboxylic acid (CID 6928805) is (2S,3S)-bicyclo[2.2.2]octane-2,3-dicarboxylic acid.
What is the SMILES notation for (2S,3S)-bicyclo[2.2.2]octane-2,3-dicarboxylic acid?
The canonical SMILES for (2S,3S)-bicyclo[2.2.2]octane-2,3-dicarboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S)-bicyclo[2.2.2]octane-2,3-dicarboxylic acid?
The InChIKey is DOYWWWWTUGGBQS-GHNGIAPOSA-N. The full InChI is InChI=1S/C10H14O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h5-8H,1-4H2,(H,11,12)(H,13,14)/t5?,6?,7-,8-/m0/s1.
What are the key properties of (2S,3S)-bicyclo[2.2.2]octane-2,3-dicarboxylic acid?
(2S,3S)-bicyclo[2.2.2]octane-2,3-dicarboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-bicyclo[2.2.2]octane-2,3-dicarboxylic acid is sourced from PubChem (CID 6928805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).