(1R,2R,7S,9S)-4,12-diphenyl-8-[[(1R,2S,3R,4S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]oct-5-enyl]sulfonyl]-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane

C29H30F3NO6S — CID 11767013

IUPAC(1R,2R,7S,9S)-4,12-diphenyl-8-[[(1R,2S,3R,4S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]oct-5-enyl]sulfonyl]-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
SMILESO=S(=O)([C@@H]1[C@@H](C(F)(F)F)[C@@H]2C=C[C@H]1CC2)N1[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21
InChIInChI=1S/C29H30F3NO6S/c30-29(31,32)23-17-11-13-18(14-12-17)26(23)40(34,35)33-21-15-36-27(19-7-3-1-4-8-19)38-24(21)25-22(33)16-37-28(39-25)20-9-5-2-6-10-20/h1-11,13,17-18,21-28H,12,14-16H2/t17-,18+,21+,22+,23+,24-,25-,26+,27?,28?/m1/s1
InChIKeyFJGMOASDQYEJLK-LCOQKPKQSA-N
MW577.62 g/mol
LogP4.74
Rot. Bonds4

About (1R,2R,7S,9S)-4,12-diphenyl-8-[[(1R,2S,3R,4S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]oct-5-enyl]sulfonyl]-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane

(1R,2R,7S,9S)-4,12-diphenyl-8-[[(1R,2S,3R,4S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]oct-5-enyl]sulfonyl]-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane (PubChem CID 11767013) has the molecular formula C29H30F3NO6S and a molecular weight of 577.62 g/mol. Its IUPAC name is (1R,2R,7S,9S)-4,12-diphenyl-8-[[(1R,2S,3R,4S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]oct-5-enyl]sulfonyl]-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane.

Molecular Properties

Compound Name(1R,2R,7S,9S)-4,12-diphenyl-8-[[(1R,2S,3R,4S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]oct-5-enyl]sulfonyl]-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
PubChem CID11767013
Molecular FormulaC29H30F3NO6S
Molecular Weight577.62 g/mol
Exact Mass577.17
IUPAC Name(1R,2R,7S,9S)-4,12-diphenyl-8-[[(1R,2S,3R,4S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]oct-5-enyl]sulfonyl]-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
SMILESO=S(=O)([C@@H]1[C@@H](C(F)(F)F)[C@@H]2C=C[C@H]1CC2)N1[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21
InChIInChI=1S/C29H30F3NO6S/c30-29(31,32)23-17-11-13-18(14-12-17)26(23)40(34,35)33-21-15-36-27(19-7-3-1-4-8-19)38-24(21)25-22(33)16-37-28(39-25)20-9-5-2-6-10-20/h1-11,13,17-18,21-28H,12,14-16H2/t17-,18+,21+,22+,23+,24-,25-,26+,27?,28?/m1/s1
InChIKeyFJGMOASDQYEJLK-LCOQKPKQSA-N
XLogP4.74
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.62
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,7S,9S)-4,12-diphenyl-8-[[(1R,2S,3R,4S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]oct-5-enyl]sulfonyl]-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,9S)-4,12-diphenyl-8-[[(1R,2S,3R,4S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]oct-5-enyl]sulfonyl]-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
The IUPAC name of (1R,2R,7S,9S)-4,12-diphenyl-8-[[(1R,2S,3R,4S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]oct-5-enyl]sulfonyl]-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane (CID 11767013) is (1R,2R,7S,9S)-4,12-diphenyl-8-[[(1R,2S,3R,4S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]oct-5-enyl]sulfonyl]-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane.
What is the SMILES notation for (1R,2R,7S,9S)-4,12-diphenyl-8-[[(1R,2S,3R,4S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]oct-5-enyl]sulfonyl]-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
The canonical SMILES for (1R,2R,7S,9S)-4,12-diphenyl-8-[[(1R,2S,3R,4S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]oct-5-enyl]sulfonyl]-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane is O=S(=O)([C@@H]1[C@@H](C(F)(F)F)[C@@H]2C=C[C@H]1CC2)N1[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)-4,12-diphenyl-8-[[(1R,2S,3R,4S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]oct-5-enyl]sulfonyl]-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
The InChIKey is FJGMOASDQYEJLK-LCOQKPKQSA-N. The full InChI is InChI=1S/C29H30F3NO6S/c30-29(31,32)23-17-11-13-18(14-12-17)26(23)40(34,35)33-21-15-36-27(19-7-3-1-4-8-19)38-24(21)25-22(33)16-37-28(39-25)20-9-5-2-6-10-20/h1-11,13,17-18,21-28H,12,14-16H2/t17-,18+,21+,22+,23+,24-,25-,26+,27?,28?/m1/s1.
What are the key properties of (1R,2R,7S,9S)-4,12-diphenyl-8-[[(1R,2S,3R,4S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]oct-5-enyl]sulfonyl]-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
(1R,2R,7S,9S)-4,12-diphenyl-8-[[(1R,2S,3R,4S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]oct-5-enyl]sulfonyl]-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane has a molecular weight of 577.62 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S,9S)-4,12-diphenyl-8-[[(1R,2S,3R,4S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]oct-5-enyl]sulfonyl]-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane is sourced from PubChem (CID 11767013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).