(4S,5R)-4-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-5-(trifluoromethyl)cyclohex-2-en-1-one

C27H26F3NO7S — CID 102506686

IUPAC(4S,5R)-4-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-5-(trifluoromethyl)cyclohex-2-en-1-one
SMILESO=C1C=C[C@H](S(=O)(=O)N2[C@H]3COC(c4ccccc4)O[C@H]3[C@@H]3OC(c4ccccc4)OC[C@@H]32)[C@@H](C(F)(F)F)C1
InChIInChI=1S/C27H26F3NO7S/c28-27(29,30)19-13-18(32)11-12-22(19)39(33,34)31-20-14-35-25(16-7-3-1-4-8-16)37-23(20)24-21(31)15-36-26(38-24)17-9-5-2-6-10-17/h1-12,19-26H,13-15H2/t19-,20-,21-,22-,23+,24+,25?,26?/m0/s1
InChIKeyYSONGBFAMZMUDY-IYILGHQESA-N
MW565.57 g/mol
LogP3.67
Rot. Bonds4

About (4S,5R)-4-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-5-(trifluoromethyl)cyclohex-2-en-1-one

(4S,5R)-4-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-5-(trifluoromethyl)cyclohex-2-en-1-one (PubChem CID 102506686) has the molecular formula C27H26F3NO7S and a molecular weight of 565.57 g/mol. Its IUPAC name is (4S,5R)-4-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-5-(trifluoromethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-4-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-5-(trifluoromethyl)cyclohex-2-en-1-one
PubChem CID102506686
Molecular FormulaC27H26F3NO7S
Molecular Weight565.57 g/mol
Exact Mass565.14
IUPAC Name(4S,5R)-4-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-5-(trifluoromethyl)cyclohex-2-en-1-one
SMILESO=C1C=C[C@H](S(=O)(=O)N2[C@H]3COC(c4ccccc4)O[C@H]3[C@@H]3OC(c4ccccc4)OC[C@@H]32)[C@@H](C(F)(F)F)C1
InChIInChI=1S/C27H26F3NO7S/c28-27(29,30)19-13-18(32)11-12-22(19)39(33,34)31-20-14-35-25(16-7-3-1-4-8-16)37-23(20)24-21(31)15-36-26(38-24)17-9-5-2-6-10-17/h1-12,19-26H,13-15H2/t19-,20-,21-,22-,23+,24+,25?,26?/m0/s1
InChIKeyYSONGBFAMZMUDY-IYILGHQESA-N
XLogP3.67
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.57
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4S,5R)-4-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-5-(trifluoromethyl)cyclohex-2-en-1-one with MolForge

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Related Compounds

(4S,5R)-4-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
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(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 102461331
(4S,5S)-4-[(4S,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 176837277
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
(5R)-4-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 22309099
tert-butyl (8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
CID 46783429
[(4aR,7S,8R,8aR)-8-(2-methoxyethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
CID 58061976
(2S,4S)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 58060694
(1R,2R,4S,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
CID 14202267
(1R,2R,4R,7S,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 126969884
(1R,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 144720661
tert-butyl (4aR,7S,8R,8aR)-8-(2-chloroacetyl)oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
CID 14890649

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-5-(trifluoromethyl)cyclohex-2-en-1-one?
The IUPAC name of (4S,5R)-4-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-5-(trifluoromethyl)cyclohex-2-en-1-one (CID 102506686) is (4S,5R)-4-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-5-(trifluoromethyl)cyclohex-2-en-1-one.
What is the SMILES notation for (4S,5R)-4-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-5-(trifluoromethyl)cyclohex-2-en-1-one?
The canonical SMILES for (4S,5R)-4-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-5-(trifluoromethyl)cyclohex-2-en-1-one is O=C1C=C[C@H](S(=O)(=O)N2[C@H]3COC(c4ccccc4)O[C@H]3[C@@H]3OC(c4ccccc4)OC[C@@H]32)[C@@H](C(F)(F)F)C1.
What is the InChIKey of (4S,5R)-4-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-5-(trifluoromethyl)cyclohex-2-en-1-one?
The InChIKey is YSONGBFAMZMUDY-IYILGHQESA-N. The full InChI is InChI=1S/C27H26F3NO7S/c28-27(29,30)19-13-18(32)11-12-22(19)39(33,34)31-20-14-35-25(16-7-3-1-4-8-16)37-23(20)24-21(31)15-36-26(38-24)17-9-5-2-6-10-17/h1-12,19-26H,13-15H2/t19-,20-,21-,22-,23+,24+,25?,26?/m0/s1.
What are the key properties of (4S,5R)-4-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-5-(trifluoromethyl)cyclohex-2-en-1-one?
(4S,5R)-4-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-5-(trifluoromethyl)cyclohex-2-en-1-one has a molecular weight of 565.57 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonyl]-5-(trifluoromethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 102506686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).