(2R,3S,5R,6R)-1,4-diphenyl-7-azoniabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate

C22H16NO8-3 — CID 9499880

IUPAC(2R,3S,5R,6R)-1,4-diphenyl-7-azoniabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
SMILESO=C([O-])[C@@H]1[C@@H](C(=O)[O-])C2(c3ccccc3)[NH2+]C1(c1ccccc1)[C@H](C(=O)[O-])[C@@H]2C(=O)[O-]
InChIInChI=1S/C22H19NO8/c24-17(25)13-15(19(28)29)22(12-9-5-2-6-10-12)16(20(30)31)14(18(26)27)21(13,23-22)11-7-3-1-4-8-11/h1-10,13-16,23H,(H,24,25)(H,26,27)(H,28,29)(H,30,31)/p-3/t13-,14-,15-,16+,21?,22?/m0/s1
InChIKeySLHKTTWYLPUJLM-DQOGKMHCSA-K
MW422.37 g/mol
LogP-5.17
Rot. Bonds6

About (2R,3S,5R,6R)-1,4-diphenyl-7-azoniabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate

(2R,3S,5R,6R)-1,4-diphenyl-7-azoniabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate (PubChem CID 9499880) has the molecular formula C22H16NO8-3 and a molecular weight of 422.37 g/mol. Its IUPAC name is (2R,3S,5R,6R)-1,4-diphenyl-7-azoniabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate.

Molecular Properties

Compound Name(2R,3S,5R,6R)-1,4-diphenyl-7-azoniabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
PubChem CID9499880
Molecular FormulaC22H16NO8-3
Molecular Weight422.37 g/mol
Exact Mass422.09
IUPAC Name(2R,3S,5R,6R)-1,4-diphenyl-7-azoniabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
SMILESO=C([O-])[C@@H]1[C@@H](C(=O)[O-])C2(c3ccccc3)[NH2+]C1(c1ccccc1)[C@H](C(=O)[O-])[C@@H]2C(=O)[O-]
InChIInChI=1S/C22H19NO8/c24-17(25)13-15(19(28)29)22(12-9-5-2-6-10-12)16(20(30)31)14(18(26)27)21(13,23-22)11-7-3-1-4-8-11/h1-10,13-16,23H,(H,24,25)(H,26,27)(H,28,29)(H,30,31)/p-3/t13-,14-,15-,16+,21?,22?/m0/s1
InChIKeySLHKTTWYLPUJLM-DQOGKMHCSA-K
XLogP-5.17
TPSA177.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 5-5.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 100931572

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6R)-1,4-diphenyl-7-azoniabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate?
The IUPAC name of (2R,3S,5R,6R)-1,4-diphenyl-7-azoniabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate (CID 9499880) is (2R,3S,5R,6R)-1,4-diphenyl-7-azoniabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate.
What is the SMILES notation for (2R,3S,5R,6R)-1,4-diphenyl-7-azoniabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate?
The canonical SMILES for (2R,3S,5R,6R)-1,4-diphenyl-7-azoniabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate is O=C([O-])[C@@H]1[C@@H](C(=O)[O-])C2(c3ccccc3)[NH2+]C1(c1ccccc1)[C@H](C(=O)[O-])[C@@H]2C(=O)[O-].
What is the InChIKey of (2R,3S,5R,6R)-1,4-diphenyl-7-azoniabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate?
The InChIKey is SLHKTTWYLPUJLM-DQOGKMHCSA-K. The full InChI is InChI=1S/C22H19NO8/c24-17(25)13-15(19(28)29)22(12-9-5-2-6-10-12)16(20(30)31)14(18(26)27)21(13,23-22)11-7-3-1-4-8-11/h1-10,13-16,23H,(H,24,25)(H,26,27)(H,28,29)(H,30,31)/p-3/t13-,14-,15-,16+,21?,22?/m0/s1.
What are the key properties of (2R,3S,5R,6R)-1,4-diphenyl-7-azoniabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate?
(2R,3S,5R,6R)-1,4-diphenyl-7-azoniabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate has a molecular weight of 422.37 g/mol, XLogP of -5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,6R)-1,4-diphenyl-7-azoniabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate is sourced from PubChem (CID 9499880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).