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

C11H14O3 — CID 11859729

IUPAC(1R,2R,3R,5S,7S)-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+/m0/s1
InChIKeyQBIZJUSCCUELJR-KVEIKIFDSA-N
MW194.23 g/mol
LogP1.32
Rot. Bonds1

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

(1R,2R,3R,5S,7S)-4-oxoadamantane-2-carboxylic acid (PubChem CID 11859729) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (1R,2R,3R,5S,7S)-4-oxoadamantane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,5S,7S)-4-oxoadamantane-2-carboxylic acid
PubChem CID11859729
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(1R,2R,3R,5S,7S)-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+/m0/s1
InChIKeyQBIZJUSCCUELJR-KVEIKIFDSA-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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5S,7S)-4-oxoadamantane-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,5S,7S)-4-oxoadamantane-2-carboxylic acid (CID 11859729) is (1R,2R,3R,5S,7S)-4-oxoadamantane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,5S,7S)-4-oxoadamantane-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,5S,7S)-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 (1R,2R,3R,5S,7S)-4-oxoadamantane-2-carboxylic acid?
The InChIKey is QBIZJUSCCUELJR-KVEIKIFDSA-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+/m0/s1.
What are the key properties of (1R,2R,3R,5S,7S)-4-oxoadamantane-2-carboxylic acid?
(1R,2R,3R,5S,7S)-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 (1R,2R,3R,5S,7S)-4-oxoadamantane-2-carboxylic acid is sourced from PubChem (CID 11859729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).