3-[(6-carboxy-2-bicyclo[2.2.1]heptanyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H22O6 — CID 134267675

IUPAC3-[(6-carboxy-2-bicyclo[2.2.1]heptanyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1CC2CC(COC(=O)C3C4C=CC(C4)C3C(=O)O)C1C2
InChIInChI=1S/C18H22O6/c19-16(20)13-5-8-3-11(12(13)4-8)7-24-18(23)15-10-2-1-9(6-10)14(15)17(21)22/h1-2,8-15H,3-7H2,(H,19,20)(H,21,22)
InChIKeyIOFWGMBNQSWIHW-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.80
Rot. Bonds5

About 3-[(6-carboxy-2-bicyclo[2.2.1]heptanyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(6-carboxy-2-bicyclo[2.2.1]heptanyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 134267675) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is 3-[(6-carboxy-2-bicyclo[2.2.1]heptanyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(6-carboxy-2-bicyclo[2.2.1]heptanyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID134267675
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name3-[(6-carboxy-2-bicyclo[2.2.1]heptanyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1CC2CC(COC(=O)C3C4C=CC(C4)C3C(=O)O)C1C2
InChIInChI=1S/C18H22O6/c19-16(20)13-5-8-3-11(12(13)4-8)7-24-18(23)15-10-2-1-9(6-10)14(15)17(21)22/h1-2,8-15H,3-7H2,(H,19,20)(H,21,22)
InChIKeyIOFWGMBNQSWIHW-UHFFFAOYSA-N
XLogP1.80
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-bicyclo[2.2.1]heptanylmethyl) (2R,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 59449195
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
(1S,4R)-3-(2-hydroxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11345148
3-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate;3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-(chloromethoxymethyl)bicyclo[2.2.1]heptane
CID 159696186
2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 18684328
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
3-(5-hydroxypentoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 22084482
(1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 800670
(2R,3R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59710721
3-(2-prop-2-enoyloxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 69022996
(1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 7218089
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;carbon monoxide
CID 88516165

Frequently Asked Questions

What is the IUPAC name of 3-[(6-carboxy-2-bicyclo[2.2.1]heptanyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(6-carboxy-2-bicyclo[2.2.1]heptanyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 134267675) is 3-[(6-carboxy-2-bicyclo[2.2.1]heptanyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(6-carboxy-2-bicyclo[2.2.1]heptanyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(6-carboxy-2-bicyclo[2.2.1]heptanyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1CC2CC(COC(=O)C3C4C=CC(C4)C3C(=O)O)C1C2.
What is the InChIKey of 3-[(6-carboxy-2-bicyclo[2.2.1]heptanyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is IOFWGMBNQSWIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6/c19-16(20)13-5-8-3-11(12(13)4-8)7-24-18(23)15-10-2-1-9(6-10)14(15)17(21)22/h1-2,8-15H,3-7H2,(H,19,20)(H,21,22).
What are the key properties of 3-[(6-carboxy-2-bicyclo[2.2.1]heptanyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(6-carboxy-2-bicyclo[2.2.1]heptanyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 334.37 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-carboxy-2-bicyclo[2.2.1]heptanyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 134267675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).