(1R,2R,4S)-2-(furan-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C13H14O3 — CID 98066262

IUPAC(1R,2R,4S)-2-(furan-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@]1(Cc2ccco2)C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C13H14O3/c14-12(15)13(8-11-2-1-5-16-11)7-9-3-4-10(13)6-9/h1-5,9-10H,6-8H2,(H,14,15)/t9-,10-,13+/m0/s1
InChIKeyUXWRUXNPZXHIIV-OUJBWJOFSA-N
MW218.25 g/mol
LogP2.49
Rot. Bonds3

About (1R,2R,4S)-2-(furan-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,4S)-2-(furan-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98066262) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (1R,2R,4S)-2-(furan-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-2-(furan-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98066262
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(1R,2R,4S)-2-(furan-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@]1(Cc2ccco2)C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C13H14O3/c14-12(15)13(8-11-2-1-5-16-11)7-9-3-4-10(13)6-9/h1-5,9-10H,6-8H2,(H,14,15)/t9-,10-,13+/m0/s1
InChIKeyUXWRUXNPZXHIIV-OUJBWJOFSA-N
XLogP2.49
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,4R)-2-(2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 130934634
2-(2-amino-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 117100339
2-(furan-2-ylmethyl)-2-methylcyclopropane-1-carboxylic acid
CID 63086194
2-(2-butoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 22172317
[3-(furan-2-ylmethyl)oxolan-3-yl]methanol
CID 66059212
[2-(furan-2-ylmethyl)-2-bicyclo[2.2.1]heptanyl]methanol
CID 66024942
2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 131725725
1-(furan-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62097630
2-(furan-2-yl)-1-(2-phenylcyclopropyl)ethanone
CID 115795569
1-cyclopropyl-2-(furan-2-yl)ethanone
CID 83172331
2-[[1-(chloromethyl)cyclopropyl]methyl]furan
CID 66033762
1-amino-2-(furan-2-yl)cyclopropane-1-carboxylic acid
CID 55297115

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-(furan-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,4S)-2-(furan-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98066262) is (1R,2R,4S)-2-(furan-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-2-(furan-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-2-(furan-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@]1(Cc2ccco2)C[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,4S)-2-(furan-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is UXWRUXNPZXHIIV-OUJBWJOFSA-N. The full InChI is InChI=1S/C13H14O3/c14-12(15)13(8-11-2-1-5-16-11)7-9-3-4-10(13)6-9/h1-5,9-10H,6-8H2,(H,14,15)/t9-,10-,13+/m0/s1.
What are the key properties of (1R,2R,4S)-2-(furan-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,4S)-2-(furan-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 218.25 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-(furan-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98066262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).