3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid

C10H10O5 — CID 87573784

IUPAC3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid
SMILESO=C(O)C1CC2CC1C1C(=O)OC(=O)C21
InChIInChI=1S/C10H10O5/c11-8(12)5-2-3-1-4(5)7-6(3)9(13)15-10(7)14/h3-7H,1-2H2,(H,11,12)
InChIKeyNQDIMJUDYKKTEG-UHFFFAOYSA-N
MW210.18 g/mol
LogP0.04
Rot. Bonds1

About 3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid

3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid (PubChem CID 87573784) has the molecular formula C10H10O5 and a molecular weight of 210.18 g/mol. Its IUPAC name is 3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid.

Molecular Properties

Compound Name3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid
PubChem CID87573784
Molecular FormulaC10H10O5
Molecular Weight210.18 g/mol
Exact Mass210.05
IUPAC Name3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid
SMILESO=C(O)C1CC2CC1C1C(=O)OC(=O)C21
InChIInChI=1S/C10H10O5/c11-8(12)5-2-3-1-4(5)7-6(3)9(13)15-10(7)14/h3-7H,1-2H2,(H,11,12)
InChIKeyNQDIMJUDYKKTEG-UHFFFAOYSA-N
XLogP0.04
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R,6S,8R)-8-phenyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 59164690
8,10-dioxo-9-oxatricyclo[5.3.1.02,6]undecane-3,5-dicarboxylic acid
CID 87483610
(2S)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid
CID 163984291
(1S,2R,3R,6S,7S,8R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione
CID 11287707
(1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone
CID 130369269
(1S,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048036
(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048070
(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl hypochlorite
CID 89035828
(2S,3R,5R)-bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid;(2S,3R,5S)-bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid
CID 157305496
5,6-dihydroxybicyclo[2.2.1]heptane-2-carboxylic acid
CID 69029104
(8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone
CID 59360185
N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide
CID 129176738

Frequently Asked Questions

What is the IUPAC name of 3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The IUPAC name of 3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid (CID 87573784) is 3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid.
What is the SMILES notation for 3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The canonical SMILES for 3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid is O=C(O)C1CC2CC1C1C(=O)OC(=O)C21.
What is the InChIKey of 3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The InChIKey is NQDIMJUDYKKTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5/c11-8(12)5-2-3-1-4(5)7-6(3)9(13)15-10(7)14/h3-7H,1-2H2,(H,11,12).
What are the key properties of 3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid has a molecular weight of 210.18 g/mol, XLogP of 0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid is sourced from PubChem (CID 87573784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).