(1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium]

C25H30NO4+ — CID 10254921

IUPAC(1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium]
SMILESc1ccc(C2OC[C@H]3[C@@H](O2)[C@@H]2OC(c4ccccc4)OC[C@@H]2[N+]32CCCCC2)cc1
InChIInChI=1S/C25H30NO4/c1-4-10-18(11-5-1)24-27-16-20-22(29-24)23-21(26(20)14-8-3-9-15-26)17-28-25(30-23)19-12-6-2-7-13-19/h1-2,4-7,10-13,20-25H,3,8-9,14-17H2/q+1/t20-,21-,22+,23+,24?,25?/m0/s1
InChIKeyYSCNTMIFUKRIFK-POGRCVEHSA-N
MW408.52 g/mol
LogP3.97
Rot. Bonds2

About (1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium]

(1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium] (PubChem CID 10254921) has the molecular formula C25H30NO4+ and a molecular weight of 408.52 g/mol. Its IUPAC name is (1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium].

Molecular Properties

Compound Name(1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium]
PubChem CID10254921
Molecular FormulaC25H30NO4+
Molecular Weight408.52 g/mol
Exact Mass408.22
IUPAC Name(1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium]
SMILESc1ccc(C2OC[C@H]3[C@@H](O2)[C@@H]2OC(c4ccccc4)OC[C@@H]2[N+]32CCCCC2)cc1
InChIInChI=1S/C25H30NO4/c1-4-10-18(11-5-1)24-27-16-20-22(29-24)23-21(26(20)14-8-3-9-15-26)17-28-25(30-23)19-12-6-2-7-13-19/h1-2,4-7,10-13,20-25H,3,8-9,14-17H2/q+1/t20-,21-,22+,23+,24?,25?/m0/s1
InChIKeyYSCNTMIFUKRIFK-POGRCVEHSA-N
XLogP3.97
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium] with MolForge

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Related Compounds

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(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methylpiperidine
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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
[(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
(1R,2R,7S,9S)-8-[[2-[[2-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]diselanyl]phenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
CID 11815058
(1S,2R,6S,7S,9R,12R)-5-hydroxy-7-methoxy-12-phenyl-8,11,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecane
CID 101369194
(E)-N-[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-methylbutan-1-imine
CID 134874669

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium]?
The IUPAC name of (1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium] (CID 10254921) is (1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium].
What is the SMILES notation for (1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium]?
The canonical SMILES for (1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium] is c1ccc(C2OC[C@H]3[C@@H](O2)[C@@H]2OC(c4ccccc4)OC[C@@H]2[N+]32CCCCC2)cc1.
What is the InChIKey of (1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium]?
The InChIKey is YSCNTMIFUKRIFK-POGRCVEHSA-N. The full InChI is InChI=1S/C25H30NO4/c1-4-10-18(11-5-1)24-27-16-20-22(29-24)23-21(26(20)14-8-3-9-15-26)17-28-25(30-23)19-12-6-2-7-13-19/h1-2,4-7,10-13,20-25H,3,8-9,14-17H2/q+1/t20-,21-,22+,23+,24?,25?/m0/s1.
What are the key properties of (1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium]?
(1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium] has a molecular weight of 408.52 g/mol, XLogP of 3.97, 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)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium] is sourced from PubChem (CID 10254921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).