(1R,2R,7S,9S)-8,8-dimethyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane iodide

C22H26INO4 — CID 10028733

IUPAC(1R,2R,7S,9S)-8,8-dimethyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane iodide
SMILESC[N+]1(C)[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21.[I-]
InChIInChI=1S/C22H26NO4.HI/c1-23(2)17-13-24-21(15-9-5-3-6-10-15)26-19(17)20-18(23)14-25-22(27-20)16-11-7-4-8-12-16;/h3-12,17-22H,13-14H2,1-2H3;1H/q+1;/p-1/t17-,18-,19+,20+,21?,22?;/m0./s1
InChIKeyPCJYKVHZACVFOM-PPJNAJQWSA-M
MW495.36 g/mol
LogP0.05
Rot. Bonds2

About (1R,2R,7S,9S)-8,8-dimethyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane iodide

(1R,2R,7S,9S)-8,8-dimethyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane iodide (PubChem CID 10028733) has the molecular formula C22H26INO4 and a molecular weight of 495.36 g/mol. Its IUPAC name is (1R,2R,7S,9S)-8,8-dimethyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane iodide.

Molecular Properties

Compound Name(1R,2R,7S,9S)-8,8-dimethyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane iodide
PubChem CID10028733
Molecular FormulaC22H26INO4
Molecular Weight495.36 g/mol
Exact Mass495.09
IUPAC Name(1R,2R,7S,9S)-8,8-dimethyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane iodide
SMILESC[N+]1(C)[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21.[I-]
InChIInChI=1S/C22H26NO4.HI/c1-23(2)17-13-24-21(15-9-5-3-6-10-15)26-19(17)20-18(23)14-25-22(27-20)16-11-7-4-8-12-16;/h3-12,17-22H,13-14H2,1-2H3;1H/q+1;/p-1/t17-,18-,19+,20+,21?,22?;/m0./s1
InChIKeyPCJYKVHZACVFOM-PPJNAJQWSA-M
XLogP0.05
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.36
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1R,2R,7S,9S)-8,8-dimethyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane iodide with MolForge

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Related Compounds

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CID 59209
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-propylpiperidine
CID 44276033
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methylpiperidine
CID 44276165
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-ethylpiperidine
CID 44276226
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-hexylpiperidine
CID 44276237
Carbonic acid, phenylmethyl 1,7,8-tris(acetyloxy)octahydro-6-indolizinyl ester, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 10895628
Indolizine, octahydro-8-methoxy-1,6,7-tris(phenylmethoxy)-, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 97546065
(1R,2R,7S,9S)-4,12-diphenyl-8-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
CID 11005566
(2R,4As,5as,8R,9ar,9br)-perhydro-2,8-diphenyl-2H,5H,8H-bis-[1,3]dioxino[5,4-b:4',5'-d]-pyrrol
CID 556789
benzyl (4aR,6S,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate
CID 11174657
[(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-prop-2-enoxyoxan-2-yl]methoxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
CID 11181717

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,9S)-8,8-dimethyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane iodide?
The IUPAC name of (1R,2R,7S,9S)-8,8-dimethyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane iodide (CID 10028733) is (1R,2R,7S,9S)-8,8-dimethyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane iodide.
What is the SMILES notation for (1R,2R,7S,9S)-8,8-dimethyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane iodide?
The canonical SMILES for (1R,2R,7S,9S)-8,8-dimethyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane iodide is C[N+]1(C)[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21.[I-].
What is the InChIKey of (1R,2R,7S,9S)-8,8-dimethyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane iodide?
The InChIKey is PCJYKVHZACVFOM-PPJNAJQWSA-M. The full InChI is InChI=1S/C22H26NO4.HI/c1-23(2)17-13-24-21(15-9-5-3-6-10-15)26-19(17)20-18(23)14-25-22(27-20)16-11-7-4-8-12-16;/h3-12,17-22H,13-14H2,1-2H3;1H/q+1;/p-1/t17-,18-,19+,20+,21?,22?;/m0./s1.
What are the key properties of (1R,2R,7S,9S)-8,8-dimethyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane iodide?
(1R,2R,7S,9S)-8,8-dimethyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane iodide has a molecular weight of 495.36 g/mol, XLogP of 0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S,9S)-8,8-dimethyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane iodide is sourced from PubChem (CID 10028733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).