(1S,2R,3R,5S,7R)-4-oxoadamantane-2-carboxylic acid

C11H14O3 — CID 99935696

IUPAC(1S,2R,3R,5S,7R)-4-oxoadamantane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C[C@@H]3C[C@@H](C2)C(=O)[C@@H]1C3
InChIInChI=1S/C11H14O3/c12-10-7-2-5-1-6(4-7)9(11(13)14)8(10)3-5/h5-9H,1-4H2,(H,13,14)/t5-,6+,7+,8-,9-/m1/s1
InChIKeyQBIZJUSCCUELJR-QMGXLNLGSA-N
MW194.23 g/mol
LogP1.32
Rot. Bonds1

About (1S,2R,3R,5S,7R)-4-oxoadamantane-2-carboxylic acid

(1S,2R,3R,5S,7R)-4-oxoadamantane-2-carboxylic acid (PubChem CID 99935696) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (1S,2R,3R,5S,7R)-4-oxoadamantane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,5S,7R)-4-oxoadamantane-2-carboxylic acid
PubChem CID99935696
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(1S,2R,3R,5S,7R)-4-oxoadamantane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C[C@@H]3C[C@@H](C2)C(=O)[C@@H]1C3
InChIInChI=1S/C11H14O3/c12-10-7-2-5-1-6(4-7)9(11(13)14)8(10)3-5/h5-9H,1-4H2,(H,13,14)/t5-,6+,7+,8-,9-/m1/s1
InChIKeyQBIZJUSCCUELJR-QMGXLNLGSA-N
XLogP1.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2R,3R,5S,7R)-4-oxoadamantane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5S,7R)-4-oxoadamantane-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,5S,7R)-4-oxoadamantane-2-carboxylic acid (CID 99935696) is (1S,2R,3R,5S,7R)-4-oxoadamantane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,5S,7R)-4-oxoadamantane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,5S,7R)-4-oxoadamantane-2-carboxylic acid is O=C(O)[C@@H]1[C@H]2C[C@@H]3C[C@@H](C2)C(=O)[C@@H]1C3.
What is the InChIKey of (1S,2R,3R,5S,7R)-4-oxoadamantane-2-carboxylic acid?
The InChIKey is QBIZJUSCCUELJR-QMGXLNLGSA-N. The full InChI is InChI=1S/C11H14O3/c12-10-7-2-5-1-6(4-7)9(11(13)14)8(10)3-5/h5-9H,1-4H2,(H,13,14)/t5-,6+,7+,8-,9-/m1/s1.
What are the key properties of (1S,2R,3R,5S,7R)-4-oxoadamantane-2-carboxylic acid?
(1S,2R,3R,5S,7R)-4-oxoadamantane-2-carboxylic acid has a molecular weight of 194.23 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5S,7R)-4-oxoadamantane-2-carboxylic acid is sourced from PubChem (CID 99935696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).