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

C22H26NO4+ — CID 10028734

IUPAC(1R,2R,7S,9S)-8,8-dimethyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane
SMILESC[N+]1(C)[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21
InChIInChI=1S/C22H26NO4/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/q+1/t17-,18-,19+,20+,21?,22?/m0/s1
InChIKeyWHQUEFQQKHPIBE-KCNMUOTRSA-N
MW368.45 g/mol
LogP3.04
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

(1R,2R,7S,9S)-8,8-dimethyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane (PubChem CID 10028734) has the molecular formula C22H26NO4+ and a molecular weight of 368.45 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.

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
PubChem CID10028734
Molecular FormulaC22H26NO4+
Molecular Weight368.45 g/mol
Exact Mass368.19
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
SMILESC[N+]1(C)[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21
InChIInChI=1S/C22H26NO4/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/q+1/t17-,18-,19+,20+,21?,22?/m0/s1
InChIKeyWHQUEFQQKHPIBE-KCNMUOTRSA-N
XLogP3.04
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dioxolane, 2,2-diphenyl-4-(1-methyl-2-piperidyl)-
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-prop-2-enylpiperidine
CID 44276223
(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
(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-(4-phenylmethoxybutyl)pyrrolidine
CID 10429185
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

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?
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 (CID 10028734) is (1R,2R,7S,9S)-8,8-dimethyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane.
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?
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 is C[N+]1(C)[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21.
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?
The InChIKey is WHQUEFQQKHPIBE-KCNMUOTRSA-N. The full InChI is InChI=1S/C22H26NO4/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/q+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?
(1R,2R,7S,9S)-8,8-dimethyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane has a molecular weight of 368.45 g/mol, XLogP of 3.04, 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 is sourced from PubChem (CID 10028734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).