(1S,5S)-9-oxo-3-oxabicyclo[3.3.1]nonane-7-carboxylic acid

C9H12O4 — CID 98124662

IUPAC(1S,5S)-9-oxo-3-oxabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESO=C(O)C1C[C@H]2COC[C@H](C1)C2=O
InChIInChI=1S/C9H12O4/c10-8-6-1-5(9(11)12)2-7(8)4-13-3-6/h5-7H,1-4H2,(H,11,12)/t6-,7-/m0/s1
InChIKeySARGJTLSEWZNCL-BQBZGAKWSA-N
MW184.19 g/mol
LogP0.31
Rot. Bonds1

About (1S,5S)-9-oxo-3-oxabicyclo[3.3.1]nonane-7-carboxylic acid

(1S,5S)-9-oxo-3-oxabicyclo[3.3.1]nonane-7-carboxylic acid (PubChem CID 98124662) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (1S,5S)-9-oxo-3-oxabicyclo[3.3.1]nonane-7-carboxylic acid.

Molecular Properties

Compound Name(1S,5S)-9-oxo-3-oxabicyclo[3.3.1]nonane-7-carboxylic acid
PubChem CID98124662
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(1S,5S)-9-oxo-3-oxabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESO=C(O)C1C[C@H]2COC[C@H](C1)C2=O
InChIInChI=1S/C9H12O4/c10-8-6-1-5(9(11)12)2-7(8)4-13-3-6/h5-7H,1-4H2,(H,11,12)/t6-,7-/m0/s1
InChIKeySARGJTLSEWZNCL-BQBZGAKWSA-N
XLogP0.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylic acid
CID 826294
methyl (1R,5R)-9-oxo-3-oxabicyclo[3.3.1]nonane-7-carboxylate
CID 98469521
7-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one
CID 91990168
(3S,5S)-5-hydroxyoxane-3-carboxylic acid
CID 68653500
(3R,5R)-5-hydroxyoxane-3-carboxylic acid
CID 68653499
7-methoxy-3-oxabicyclo[3.3.1]nonan-9-one
CID 68652497
(1R,3S,5S)-10-oxo-9-azabicyclo[3.3.2]decane-3-carboxylic acid
CID 97036655
bicyclo[1.1.1]pentan-2-one
CID 13356641
(3S,4R)-oxolane-3,4-dicarboxylic acid
CID 45084963
5-ethyloxane-3-carboxylic acid
CID 155745522
(1S,5S)-9-hydroxyiminobicyclo[3.3.1]nonane-3-carboxylic acid
CID 98469818
4-oxo-3,5-bis(2,2,2-trifluoroacetyl)cyclohexane-1-carboxylic acid
CID 57367892

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-9-oxo-3-oxabicyclo[3.3.1]nonane-7-carboxylic acid?
The IUPAC name of (1S,5S)-9-oxo-3-oxabicyclo[3.3.1]nonane-7-carboxylic acid (CID 98124662) is (1S,5S)-9-oxo-3-oxabicyclo[3.3.1]nonane-7-carboxylic acid.
What is the SMILES notation for (1S,5S)-9-oxo-3-oxabicyclo[3.3.1]nonane-7-carboxylic acid?
The canonical SMILES for (1S,5S)-9-oxo-3-oxabicyclo[3.3.1]nonane-7-carboxylic acid is O=C(O)C1C[C@H]2COC[C@H](C1)C2=O.
What is the InChIKey of (1S,5S)-9-oxo-3-oxabicyclo[3.3.1]nonane-7-carboxylic acid?
The InChIKey is SARGJTLSEWZNCL-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H12O4/c10-8-6-1-5(9(11)12)2-7(8)4-13-3-6/h5-7H,1-4H2,(H,11,12)/t6-,7-/m0/s1.
What are the key properties of (1S,5S)-9-oxo-3-oxabicyclo[3.3.1]nonane-7-carboxylic acid?
(1S,5S)-9-oxo-3-oxabicyclo[3.3.1]nonane-7-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-9-oxo-3-oxabicyclo[3.3.1]nonane-7-carboxylic acid is sourced from PubChem (CID 98124662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).