(1R,2R,7S,9S)-4,12-diphenyl-8-[[(1S,2S,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]sulfonyl]-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane

C28H28F3NO6S — CID 102506681

IUPAC(1R,2R,7S,9S)-4,12-diphenyl-8-[[(1S,2S,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-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]1C2)N1[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21
InChIInChI=1S/C28H28F3NO6S/c29-28(30,31)22-18-11-12-19(13-18)25(22)39(33,34)32-20-14-35-26(16-7-3-1-4-8-16)37-23(20)24-21(32)15-36-27(38-24)17-9-5-2-6-10-17/h1-12,18-27H,13-15H2/t18-,19+,20-,21-,22-,23+,24+,25-,26?,27?/m0/s1
InChIKeyONVMSJSMAXWYJJ-LRQYUECOSA-N
MW563.59 g/mol
LogP4.35
Rot. Bonds4

About (1R,2R,7S,9S)-4,12-diphenyl-8-[[(1S,2S,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]sulfonyl]-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane

(1R,2R,7S,9S)-4,12-diphenyl-8-[[(1S,2S,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]sulfonyl]-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane (PubChem CID 102506681) has the molecular formula C28H28F3NO6S and a molecular weight of 563.59 g/mol. Its IUPAC name is (1R,2R,7S,9S)-4,12-diphenyl-8-[[(1S,2S,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-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-[[(1S,2S,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]sulfonyl]-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
PubChem CID102506681
Molecular FormulaC28H28F3NO6S
Molecular Weight563.59 g/mol
Exact Mass563.16
IUPAC Name(1R,2R,7S,9S)-4,12-diphenyl-8-[[(1S,2S,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-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]1C2)N1[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21
InChIInChI=1S/C28H28F3NO6S/c29-28(30,31)22-18-11-12-19(13-18)25(22)39(33,34)32-20-14-35-26(16-7-3-1-4-8-16)37-23(20)24-21(32)15-36-27(38-24)17-9-5-2-6-10-17/h1-12,18-27H,13-15H2/t18-,19+,20-,21-,22-,23+,24+,25-,26?,27?/m0/s1
InChIKeyONVMSJSMAXWYJJ-LRQYUECOSA-N
XLogP4.35
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.59
LogP ≤ 54.35
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-[[(1S,2S,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-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-[[(1S,2S,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-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-[[(1S,2S,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]sulfonyl]-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane (CID 102506681) is (1R,2R,7S,9S)-4,12-diphenyl-8-[[(1S,2S,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-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-[[(1S,2S,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-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-[[(1S,2S,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-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]1C2)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-[[(1S,2S,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]sulfonyl]-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
The InChIKey is ONVMSJSMAXWYJJ-LRQYUECOSA-N. The full InChI is InChI=1S/C28H28F3NO6S/c29-28(30,31)22-18-11-12-19(13-18)25(22)39(33,34)32-20-14-35-26(16-7-3-1-4-8-16)37-23(20)24-21(32)15-36-27(38-24)17-9-5-2-6-10-17/h1-12,18-27H,13-15H2/t18-,19+,20-,21-,22-,23+,24+,25-,26?,27?/m0/s1.
What are the key properties of (1R,2R,7S,9S)-4,12-diphenyl-8-[[(1S,2S,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]sulfonyl]-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
(1R,2R,7S,9S)-4,12-diphenyl-8-[[(1S,2S,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]sulfonyl]-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane has a molecular weight of 563.59 g/mol, XLogP of 4.35, 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-[[(1S,2S,3R,4R)-3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]sulfonyl]-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane is sourced from PubChem (CID 102506681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).