5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-1-carboxylic acid

C10H8O4 — CID 12702300

IUPAC5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-1-carboxylic acid
SMILESO=C1C=CC2C1C1C=CC2(C(=O)O)O1
InChIInChI=1S/C10H8O4/c11-6-2-1-5-8(6)7-3-4-10(5,14-7)9(12)13/h1-5,7-8H,(H,12,13)
InChIKeyNVJYXBMLLCVXOV-UHFFFAOYSA-N
MW192.17 g/mol
LogP0.15
Rot. Bonds1

About 5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-1-carboxylic acid

5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-1-carboxylic acid (PubChem CID 12702300) has the molecular formula C10H8O4 and a molecular weight of 192.17 g/mol. Its IUPAC name is 5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-1-carboxylic acid
PubChem CID12702300
Molecular FormulaC10H8O4
Molecular Weight192.17 g/mol
Exact Mass192.04
IUPAC Name5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-1-carboxylic acid
SMILESO=C1C=CC2C1C1C=CC2(C(=O)O)O1
InChIInChI=1S/C10H8O4/c11-6-2-1-5-8(6)7-3-4-10(5,14-7)9(12)13/h1-5,7-8H,(H,12,13)
InChIKeyNVJYXBMLLCVXOV-UHFFFAOYSA-N
XLogP0.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5R)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylic acid
CID 150649700
cyclohexyl (1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
CID 100975794
4-hydroxy-4-methyl-3a,6a-dihydropentalen-1-one
CID 72814704
methyl (1S,2R,6S,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-1-carboxylate
CID 100875365
methyl 6-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 20715396
(1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl) acetate
CID 3577157
[(3aS,4S,7S,7aR)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl] acetate
CID 54600607
4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 22119104
4-[(3aR,4R,7S,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoic acid
CID 124763380
4-[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoic acid
CID 867788
2-ethyl-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 71274256
(3aR,4R,7R,7aS)-2-(4-fluorophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 124755151

Frequently Asked Questions

What is the IUPAC name of 5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-1-carboxylic acid?
The IUPAC name of 5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-1-carboxylic acid (CID 12702300) is 5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-1-carboxylic acid.
What is the SMILES notation for 5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-1-carboxylic acid?
The canonical SMILES for 5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-1-carboxylic acid is O=C1C=CC2C1C1C=CC2(C(=O)O)O1.
What is the InChIKey of 5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-1-carboxylic acid?
The InChIKey is NVJYXBMLLCVXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4/c11-6-2-1-5-8(6)7-3-4-10(5,14-7)9(12)13/h1-5,7-8H,(H,12,13).
What are the key properties of 5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-1-carboxylic acid?
5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-1-carboxylic acid has a molecular weight of 192.17 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-1-carboxylic acid is sourced from PubChem (CID 12702300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).