(1R,2R,7S,9S)-8-[(1R,2S,6R)-2-methoxy-6-(trifluoromethyl)cyclohex-3-en-1-yl]sulfonyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane

C28H30F3NO7S — CID 102506685

IUPAC(1R,2R,7S,9S)-8-[(1R,2S,6R)-2-methoxy-6-(trifluoromethyl)cyclohex-3-en-1-yl]sulfonyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
SMILESCO[C@H]1C=CC[C@H](C(F)(F)F)[C@H]1S(=O)(=O)N1[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21
InChIInChI=1S/C28H30F3NO7S/c1-35-22-14-8-13-19(28(29,30)31)25(22)40(33,34)32-20-15-36-26(17-9-4-2-5-10-17)38-23(20)24-21(32)16-37-27(39-24)18-11-6-3-7-12-18/h2-12,14,19-27H,13,15-16H2,1H3/t19-,20-,21-,22-,23+,24+,25+,26?,27?/m0/s1
InChIKeyNIMRBYCOVPYDRU-QAHDMSISSA-N
MW581.61 g/mol
LogP4.12
Rot. Bonds5

About (1R,2R,7S,9S)-8-[(1R,2S,6R)-2-methoxy-6-(trifluoromethyl)cyclohex-3-en-1-yl]sulfonyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane

(1R,2R,7S,9S)-8-[(1R,2S,6R)-2-methoxy-6-(trifluoromethyl)cyclohex-3-en-1-yl]sulfonyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane (PubChem CID 102506685) has the molecular formula C28H30F3NO7S and a molecular weight of 581.61 g/mol. Its IUPAC name is (1R,2R,7S,9S)-8-[(1R,2S,6R)-2-methoxy-6-(trifluoromethyl)cyclohex-3-en-1-yl]sulfonyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane.

Molecular Properties

Compound Name(1R,2R,7S,9S)-8-[(1R,2S,6R)-2-methoxy-6-(trifluoromethyl)cyclohex-3-en-1-yl]sulfonyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
PubChem CID102506685
Molecular FormulaC28H30F3NO7S
Molecular Weight581.61 g/mol
Exact Mass581.17
IUPAC Name(1R,2R,7S,9S)-8-[(1R,2S,6R)-2-methoxy-6-(trifluoromethyl)cyclohex-3-en-1-yl]sulfonyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
SMILESCO[C@H]1C=CC[C@H](C(F)(F)F)[C@H]1S(=O)(=O)N1[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21
InChIInChI=1S/C28H30F3NO7S/c1-35-22-14-8-13-19(28(29,30)31)25(22)40(33,34)32-20-15-36-26(17-9-4-2-5-10-17)38-23(20)24-21(32)16-37-27(39-24)18-11-6-3-7-12-18/h2-12,14,19-27H,13,15-16H2,1H3/t19-,20-,21-,22-,23+,24+,25+,26?,27?/m0/s1
InChIKeyNIMRBYCOVPYDRU-QAHDMSISSA-N
XLogP4.12
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.61
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2R,7S,9S)-8-[(1R,2S,6R)-2-methoxy-6-(trifluoromethyl)cyclohex-3-en-1-yl]sulfonyl-4,12-diphenyl-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)-8-[(1R,2S,6R)-2-methoxy-6-(trifluoromethyl)cyclohex-3-en-1-yl]sulfonyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
The IUPAC name of (1R,2R,7S,9S)-8-[(1R,2S,6R)-2-methoxy-6-(trifluoromethyl)cyclohex-3-en-1-yl]sulfonyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane (CID 102506685) is (1R,2R,7S,9S)-8-[(1R,2S,6R)-2-methoxy-6-(trifluoromethyl)cyclohex-3-en-1-yl]sulfonyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane.
What is the SMILES notation for (1R,2R,7S,9S)-8-[(1R,2S,6R)-2-methoxy-6-(trifluoromethyl)cyclohex-3-en-1-yl]sulfonyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
The canonical SMILES for (1R,2R,7S,9S)-8-[(1R,2S,6R)-2-methoxy-6-(trifluoromethyl)cyclohex-3-en-1-yl]sulfonyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane is CO[C@H]1C=CC[C@H](C(F)(F)F)[C@H]1S(=O)(=O)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)-8-[(1R,2S,6R)-2-methoxy-6-(trifluoromethyl)cyclohex-3-en-1-yl]sulfonyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
The InChIKey is NIMRBYCOVPYDRU-QAHDMSISSA-N. The full InChI is InChI=1S/C28H30F3NO7S/c1-35-22-14-8-13-19(28(29,30)31)25(22)40(33,34)32-20-15-36-26(17-9-4-2-5-10-17)38-23(20)24-21(32)16-37-27(39-24)18-11-6-3-7-12-18/h2-12,14,19-27H,13,15-16H2,1H3/t19-,20-,21-,22-,23+,24+,25+,26?,27?/m0/s1.
What are the key properties of (1R,2R,7S,9S)-8-[(1R,2S,6R)-2-methoxy-6-(trifluoromethyl)cyclohex-3-en-1-yl]sulfonyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
(1R,2R,7S,9S)-8-[(1R,2S,6R)-2-methoxy-6-(trifluoromethyl)cyclohex-3-en-1-yl]sulfonyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane has a molecular weight of 581.61 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S,9S)-8-[(1R,2S,6R)-2-methoxy-6-(trifluoromethyl)cyclohex-3-en-1-yl]sulfonyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane is sourced from PubChem (CID 102506685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).