(1R,4S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylic acid

C9H14O3 — CID 55251773

IUPAC(1R,4S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C[C@@H]2CC[C@H]1C(O)C2
InChIInChI=1S/C9H14O3/c10-8-4-5-1-2-6(8)7(3-5)9(11)12/h5-8,10H,1-4H2,(H,11,12)/t5-,6+,7?,8?/m0/s1
InChIKeyBJTBIPDUJVASJY-JAFIHTMFSA-N
MW170.21 g/mol
LogP0.87
Rot. Bonds1

About (1R,4S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylic acid

(1R,4S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 55251773) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (1R,4S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,4S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID55251773
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(1R,4S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C[C@@H]2CC[C@H]1C(O)C2
InChIInChI=1S/C9H14O3/c10-8-4-5-1-2-6(8)7(3-5)9(11)12/h5-8,10H,1-4H2,(H,11,12)/t5-,6+,7?,8?/m0/s1
InChIKeyBJTBIPDUJVASJY-JAFIHTMFSA-N
XLogP0.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2R,4R,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylic acid
CID 6934631
(1R,2R,4S,6S)-6-hydroxybicyclo[2.2.1]heptane-2-carboxylic acid
CID 12618488
(1S,2S,4R,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxamide
CID 130754174
methyl (2S,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylate
CID 2775644
6-methylbicyclo[2.2.2]octan-2-ol
CID 5158952
(1R,2R,4S,6S)-6-methylbicyclo[2.2.2]octan-2-ol
CID 130977977
bicyclo[2.2.1]heptane-2-carboxylic acid;gold
CID 175291828
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
(1R,2S,4R,5S)-4,5-dihydroxycyclohexane-1,2-dicarboxylic acid
CID 68905410
(1S,2R,3R)-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 45084677
2,3-dihydroxycyclobutane-1-carboxylic acid
CID 174933453
3-hydroxy-2-methylcyclopentane-1-carboxylic acid
CID 55301199

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (1R,4S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylic acid (CID 55251773) is (1R,4S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (1R,4S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (1R,4S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C[C@@H]2CC[C@H]1C(O)C2.
What is the InChIKey of (1R,4S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is BJTBIPDUJVASJY-JAFIHTMFSA-N. The full InChI is InChI=1S/C9H14O3/c10-8-4-5-1-2-6(8)7(3-5)9(11)12/h5-8,10H,1-4H2,(H,11,12)/t5-,6+,7?,8?/m0/s1.
What are the key properties of (1R,4S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylic acid?
(1R,4S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 170.21 g/mol, XLogP of 0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 55251773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).