(2R,3R,4S,5S,6R)-2-[[(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C32H35F3N2O9S — CID 163410805

About (2R,3R,4S,5S,6R)-2-[[(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163410805) has the molecular formula C32H35F3N2O9S and a molecular weight of 680.70 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[[(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163410805
• Molecular Formula: C32H35F3N2O9S
• Molecular Weight: 680.70 g/mol
• Exact Mass: 680.20
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: Cc1cccc(S(=O)(=O)N2C[C@@H]3CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CCN3c3ccc(-c4cc(F)cc(OC(F)F)c4)cc32)c1
• InChI: InChI=1S/C32H35F3N2O9S/c1-17-3-2-4-24(9-17)47(42,43)37-15-21-14-22(44-31-30(41)29(40)28(39)27(16-38)46-31)7-8-36(21)25-6-5-18(12-26(25)37)19-10-20(33)13-23(11-19)45-32(34)35/h2-6,9-13,21-22,27-32,38-41H,7-8,14-16H2,1H3/t21-,22?,27+,28+,29-,30+,31+/m0/s1
• InChIKey: ZWUYJZUEAYYKOT-NNVVBTERSA-N
• XLogP: 2.77
• TPSA: 149.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.70
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163410805) is (2R,3R,4S,5S,6R)-2-[[(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1cccc(S(=O)(=O)N2C[C@@H]3CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CCN3c3ccc(-c4cc(F)cc(OC(F)F)c4)cc32)c1.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is ZWUYJZUEAYYKOT-NNVVBTERSA-N. The full InChI is InChI=1S/C32H35F3N2O9S/c1-17-3-2-4-24(9-17)47(42,43)37-15-21-14-22(44-31-30(41)29(40)28(39)27(16-38)46-31)7-8-36(21)25-6-5-18(12-26(25)37)19-10-20(33)13-23(11-19)45-32(34)35/h2-6,9-13,21-22,27-32,38-41H,7-8,14-16H2,1H3/t21-,22?,27+,28+,29-,30+,31+/m0/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[[(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[[(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 680.70 g/mol, XLogP of 2.77, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[[(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163410805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).