7-oxabicyclo[2.2.1]hept-1-ene-2,3-dicarboxylic acid

C8H8O5 — CID 149431809

IUPAC7-oxabicyclo[2.2.1]hept-1-ene-2,3-dicarboxylic acid
SMILESO=C(O)C1=C2CCC(O2)C1C(=O)O
InChIInChI=1S/C8H8O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3,5H,1-2H2,(H,9,10)(H,11,12)
InChIKeyJLTPTNYXQAMQBM-UHFFFAOYSA-N
MW184.15 g/mol
LogP0.22
Rot. Bonds2

About 7-oxabicyclo[2.2.1]hept-1-ene-2,3-dicarboxylic acid

7-oxabicyclo[2.2.1]hept-1-ene-2,3-dicarboxylic acid (PubChem CID 149431809) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is 7-oxabicyclo[2.2.1]hept-1-ene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name7-oxabicyclo[2.2.1]hept-1-ene-2,3-dicarboxylic acid
PubChem CID149431809
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Name7-oxabicyclo[2.2.1]hept-1-ene-2,3-dicarboxylic acid
SMILESO=C(O)C1=C2CCC(O2)C1C(=O)O
InChIInChI=1S/C8H8O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3,5H,1-2H2,(H,9,10)(H,11,12)
InChIKeyJLTPTNYXQAMQBM-UHFFFAOYSA-N
XLogP0.22
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Furo[3,2-b]furan-3,6-dicarboxylic acid, 3a,5,6,6a-tetrahydro-5-hydroxy-2,5-dimethyl-, diethyl ester
CID 540028
2-Oxabicyclo[2.2.1]hept-5-ene-5,6-dicarboxylic acid
CID 22020022
5-Methoxycarbonyl-2-oxabicyclo[2.2.1]hept-5-ene-6-carboxylic acid
CID 22020054
3a,4,5,6-Tetrahydro-4,7-epoxy-2-benzofuran-1,3-dione
CID 57060002
6-Methyl-2-oxabicyclo[2.2.1]hept-4-ene-5-carboxylic acid
CID 69031054
2,5-Dihydroxycyclohexene-1,4-dicarboxylic acid
CID 70190008
2-Cyclohexyl-5-ethyl-2,3-dihydrofuran-4-carboxylic acid
CID 70891667
2-Cyclohexyl-5-methyl-2,3-dihydrofuran-4-carboxylic acid
CID 70891725
3-(3-Carboxy-7-oxabicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-3-ene-2-carboxylic acid
CID 87744231
(1S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-5,6-dicarboxylic acid
CID 122583443
(6R,7S)-4,10-dioxatricyclo[5.2.1.02,6]dec-1-ene-3,5-dione
CID 175192341
5-Ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid
CID 175429687

Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[2.2.1]hept-1-ene-2,3-dicarboxylic acid?
The IUPAC name of 7-oxabicyclo[2.2.1]hept-1-ene-2,3-dicarboxylic acid (CID 149431809) is 7-oxabicyclo[2.2.1]hept-1-ene-2,3-dicarboxylic acid.
What is the SMILES notation for 7-oxabicyclo[2.2.1]hept-1-ene-2,3-dicarboxylic acid?
The canonical SMILES for 7-oxabicyclo[2.2.1]hept-1-ene-2,3-dicarboxylic acid is O=C(O)C1=C2CCC(O2)C1C(=O)O.
What is the InChIKey of 7-oxabicyclo[2.2.1]hept-1-ene-2,3-dicarboxylic acid?
The InChIKey is JLTPTNYXQAMQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3,5H,1-2H2,(H,9,10)(H,11,12).
What are the key properties of 7-oxabicyclo[2.2.1]hept-1-ene-2,3-dicarboxylic acid?
7-oxabicyclo[2.2.1]hept-1-ene-2,3-dicarboxylic acid has a molecular weight of 184.15 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[2.2.1]hept-1-ene-2,3-dicarboxylic acid is sourced from PubChem (CID 149431809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).