(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

C23H22F3NO6S — CID 11005566

IUPAC(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
SMILESO=S(=O)(/C=C/C(F)(F)F)N1[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21
InChIInChI=1S/C23H22F3NO6S/c24-23(25,26)11-12-34(28,29)27-17-13-30-21(15-7-3-1-4-8-15)32-19(17)20-18(27)14-31-22(33-20)16-9-5-2-6-10-16/h1-12,17-22H,13-14H2/b12-11+/t17-,18-,19+,20+,21?,22?/m0/s1
InChIKeyMWZUSTLWNWYSDW-FESVXKJJSA-N
MW497.49 g/mol
LogP3.67
Rot. Bonds4

About (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

(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 (PubChem CID 11005566) has the molecular formula C23H22F3NO6S and a molecular weight of 497.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11005566
Molecular FormulaC23H22F3NO6S
Molecular Weight497.49 g/mol
Exact Mass497.11
IUPAC Name(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
SMILESO=S(=O)(/C=C/C(F)(F)F)N1[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21
InChIInChI=1S/C23H22F3NO6S/c24-23(25,26)11-12-34(28,29)27-17-13-30-21(15-7-3-1-4-8-15)32-19(17)20-18(27)14-31-22(33-20)16-9-5-2-6-10-16/h1-12,17-22H,13-14H2/b12-11+/t17-,18-,19+,20+,21?,22?/m0/s1
InChIKeyMWZUSTLWNWYSDW-FESVXKJJSA-N
XLogP3.67
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=S(=O)(/C=C/C(F)(F)F)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-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
The InChIKey is MWZUSTLWNWYSDW-FESVXKJJSA-N. The full InChI is InChI=1S/C23H22F3NO6S/c24-23(25,26)11-12-34(28,29)27-17-13-30-21(15-7-3-1-4-8-15)32-19(17)20-18(27)14-31-22(33-20)16-9-5-2-6-10-16/h1-12,17-22H,13-14H2/b12-11+/t17-,18-,19+,20+,21?,22?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 497.49 g/mol, XLogP of 3.67, 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-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane is sourced from PubChem (CID 11005566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).