5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-1-carboxylic acid

C9H10O4 — CID 141310686

IUPAC5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-1-carboxylic acid
SMILESO=C1OC2CC3(C(=O)O)CC1C2C3
InChIInChI=1S/C9H10O4/c10-7-5-2-9(8(11)12)1-4(5)6(3-9)13-7/h4-6H,1-3H2,(H,11,12)
InChIKeyMNDQXIOFIIRXBO-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.41
Rot. Bonds1

About 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-1-carboxylic acid

5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-1-carboxylic acid (PubChem CID 141310686) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-1-carboxylic acid.

Molecular Properties

Compound Name5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-1-carboxylic acid
PubChem CID141310686
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-1-carboxylic acid
SMILESO=C1OC2CC3(C(=O)O)CC1C2C3
InChIInChI=1S/C9H10O4/c10-7-5-2-9(8(11)12)1-4(5)6(3-9)13-7/h4-6H,1-3H2,(H,11,12)
InChIKeyMNDQXIOFIIRXBO-UHFFFAOYSA-N
XLogP0.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4,9-dicarboxylic acid
CID 13022294
[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl)oxy]ethyl] prop-2-enoate
CID 150021563
2-hydroxy-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 20576379
diethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730024
adamantane-1-carboxylic acid;hydrobromide
CID 175234233
adamantane-1-carboxylic acid;cobalt
CID 174948331
2,4,9-trithiatricyclo[3.3.1.13,7]decane-7-carboxylic acid
CID 57426993
1-(3,3-dimethylpent-1-en-2-yloxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(1-ethylcyclopentyl) 2,2-dimethylbutanoate
CID 123230072
4-hydroxy-3-oxabicyclo[3.1.0]hexan-2-one
CID 130128455
(1R,5S)-6-oxabicyclo[3.2.0]heptane-3,7-dione
CID 126970387
(3R,3aR,6S)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 89114442
(1S,2S,6R,7R)-8-oxatricyclo[5.2.2.02,6]undecan-9-one
CID 101453700

Frequently Asked Questions

What is the IUPAC name of 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-1-carboxylic acid?
The IUPAC name of 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-1-carboxylic acid (CID 141310686) is 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-1-carboxylic acid.
What is the SMILES notation for 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-1-carboxylic acid?
The canonical SMILES for 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-1-carboxylic acid is O=C1OC2CC3(C(=O)O)CC1C2C3.
What is the InChIKey of 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-1-carboxylic acid?
The InChIKey is MNDQXIOFIIRXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c10-7-5-2-9(8(11)12)1-4(5)6(3-9)13-7/h4-6H,1-3H2,(H,11,12).
What are the key properties of 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-1-carboxylic acid?
5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-1-carboxylic acid has a molecular weight of 182.17 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-1-carboxylic acid is sourced from PubChem (CID 141310686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).