(1R,2R,3S,4S,5S,6S)-3,6-bis(pyridin-3-ylmethoxycarbonyl)bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid

C24H22N2O8 — CID 98155932

IUPAC(1R,2R,3S,4S,5S,6S)-3,6-bis(pyridin-3-ylmethoxycarbonyl)bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C=C[C@H]([C@@H]1C(=O)OCc1cccnc1)[C@H](C(=O)O)[C@H]2C(=O)OCc1cccnc1
InChIInChI=1S/C24H22N2O8/c27-21(28)17-16-6-5-15(19(17)23(31)33-11-13-3-1-7-25-9-13)18(22(29)30)20(16)24(32)34-12-14-4-2-8-26-10-14/h1-10,15-20H,11-12H2,(H,27,28)(H,29,30)/t15-,16+,17+,18-,19-,20-/m0/s1
InChIKeyUKHOJWHYTHWJTO-XGXHKTLJSA-N
MW466.45 g/mol
LogP1.71
Rot. Bonds8

About (1R,2R,3S,4S,5S,6S)-3,6-bis(pyridin-3-ylmethoxycarbonyl)bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid

(1R,2R,3S,4S,5S,6S)-3,6-bis(pyridin-3-ylmethoxycarbonyl)bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid (PubChem CID 98155932) has the molecular formula C24H22N2O8 and a molecular weight of 466.45 g/mol. Its IUPAC name is (1R,2R,3S,4S,5S,6S)-3,6-bis(pyridin-3-ylmethoxycarbonyl)bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4S,5S,6S)-3,6-bis(pyridin-3-ylmethoxycarbonyl)bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
PubChem CID98155932
Molecular FormulaC24H22N2O8
Molecular Weight466.45 g/mol
Exact Mass466.14
IUPAC Name(1R,2R,3S,4S,5S,6S)-3,6-bis(pyridin-3-ylmethoxycarbonyl)bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C=C[C@H]([C@@H]1C(=O)OCc1cccnc1)[C@H](C(=O)O)[C@H]2C(=O)OCc1cccnc1
InChIInChI=1S/C24H22N2O8/c27-21(28)17-16-6-5-15(19(17)23(31)33-11-13-3-1-7-25-9-13)18(22(29)30)20(16)24(32)34-12-14-4-2-8-26-10-14/h1-10,15-20H,11-12H2,(H,27,28)(H,29,30)/t15-,16+,17+,18-,19-,20-/m0/s1
InChIKeyUKHOJWHYTHWJTO-XGXHKTLJSA-N
XLogP1.71
TPSA152.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,4S,5S,6S)-3,6-bis(pyridin-3-ylmethoxycarbonyl)bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid with MolForge

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Related Compounds

3,6-bis[[4-(hydroxymethyl)phenyl]methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
CID 58500784
3,6-bis[(4-methylphenyl)methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
CID 58500776
pyridin-3-ylmethyl 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177169009
1-hydroxypyrrolidine-2,5-dione;pyridin-3-ylmethyl hydrogen carbonate
CID 67459347
pyridin-3-ylmethyl 2-ethylbutanoate
CID 78841882
2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid
CID 70449179
pyridin-3-ylmethyl (2S)-2-amino-2-hydroxy-3-methylbutanoate
CID 140969676
pyridin-3-ylmethyl (2S)-2,3-diamino-2-methyl-3-oxopropanoate
CID 69135337
(3aS,6aR)-2-(pyridin-3-ylmethoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
CID 167951875
(1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 800670
4-[2-oxo-2-(pyridin-3-ylmethoxy)ethyl]benzoic acid
CID 121004909
(E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate
CID 53249666

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,5S,6S)-3,6-bis(pyridin-3-ylmethoxycarbonyl)bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid?
The IUPAC name of (1R,2R,3S,4S,5S,6S)-3,6-bis(pyridin-3-ylmethoxycarbonyl)bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid (CID 98155932) is (1R,2R,3S,4S,5S,6S)-3,6-bis(pyridin-3-ylmethoxycarbonyl)bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid.
What is the SMILES notation for (1R,2R,3S,4S,5S,6S)-3,6-bis(pyridin-3-ylmethoxycarbonyl)bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid?
The canonical SMILES for (1R,2R,3S,4S,5S,6S)-3,6-bis(pyridin-3-ylmethoxycarbonyl)bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid is O=C(O)[C@@H]1[C@H]2C=C[C@H]([C@@H]1C(=O)OCc1cccnc1)[C@H](C(=O)O)[C@H]2C(=O)OCc1cccnc1.
What is the InChIKey of (1R,2R,3S,4S,5S,6S)-3,6-bis(pyridin-3-ylmethoxycarbonyl)bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid?
The InChIKey is UKHOJWHYTHWJTO-XGXHKTLJSA-N. The full InChI is InChI=1S/C24H22N2O8/c27-21(28)17-16-6-5-15(19(17)23(31)33-11-13-3-1-7-25-9-13)18(22(29)30)20(16)24(32)34-12-14-4-2-8-26-10-14/h1-10,15-20H,11-12H2,(H,27,28)(H,29,30)/t15-,16+,17+,18-,19-,20-/m0/s1.
What are the key properties of (1R,2R,3S,4S,5S,6S)-3,6-bis(pyridin-3-ylmethoxycarbonyl)bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid?
(1R,2R,3S,4S,5S,6S)-3,6-bis(pyridin-3-ylmethoxycarbonyl)bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid has a molecular weight of 466.45 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,5S,6S)-3,6-bis(pyridin-3-ylmethoxycarbonyl)bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid is sourced from PubChem (CID 98155932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).