(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-3-en-1-one

C27H26F3NO7S — CID 102506687

IUPAC(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-3-en-1-one
SMILESO=C1CC=C(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/h1-10,12,19-21,23-26H,11,13-15H2/t19-,20-,21-,23+,24+,25?,26?/m0/s1
InChIKeySTDZDVPLZYWFAW-NFZAPMSESA-N
MW565.57 g/mol
LogP4.02
Rot. Bonds4

About (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-3-en-1-one

(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-3-en-1-one (PubChem CID 102506687) has the molecular formula C27H26F3NO7S and a molecular weight of 565.57 g/mol. Its IUPAC name is (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-3-en-1-one.

Molecular Properties

Compound Name(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-3-en-1-one
PubChem CID102506687
Molecular FormulaC27H26F3NO7S
Molecular Weight565.57 g/mol
Exact Mass565.14
IUPAC Name(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-3-en-1-one
SMILESO=C1CC=C(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/h1-10,12,19-21,23-26H,11,13-15H2/t19-,20-,21-,23+,24+,25?,26?/m0/s1
InChIKeySTDZDVPLZYWFAW-NFZAPMSESA-N
XLogP4.02
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 ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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-3-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-3-en-1-one?
The IUPAC name of (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-3-en-1-one (CID 102506687) is (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-3-en-1-one.
What is the SMILES notation for (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-3-en-1-one?
The canonical SMILES for (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-3-en-1-one is O=C1CC=C(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 (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-3-en-1-one?
The InChIKey is STDZDVPLZYWFAW-NFZAPMSESA-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/h1-10,12,19-21,23-26H,11,13-15H2/t19-,20-,21-,23+,24+,25?,26?/m0/s1.
What are the key properties of (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-3-en-1-one?
(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-3-en-1-one has a molecular weight of 565.57 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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-3-en-1-one is sourced from PubChem (CID 102506687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).