(3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-fluorophenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-ethylsulfanyloxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[5-(4,4-difluorocyclohexen-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol

C124H142ClF9O21S6 — CID 158985181

About (3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-fluorophenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-ethylsulfanyloxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[5-(4,4-difluorocyclohexen-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol

(3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-fluorophenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-ethylsulfanyloxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[5-(4,4-difluorocyclohexen-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol (PubChem CID 158985181) has the molecular formula C124H142ClF9O21S6 and a molecular weight of 2367.32 g/mol. Its IUPAC name is (3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-fluorophenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-ethylsulfanyloxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[5-(4,4-difluorocyclohexen-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-fluorophenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-ethylsulfanyloxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[5-(4,4-difluorocyclohexen-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol
• PubChem CID: 158985181
• Molecular Formula: C124H142ClF9O21S6
• Molecular Weight: 2367.32 g/mol
• Exact Mass: 2364.79
• IUPAC Name: (3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-fluorophenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-ethylsulfanyloxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[5-(4,4-difluorocyclohexen-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol
• SMILES: CCS[C@H]1OC(c2ccc(C)c(Cc3ccc(C4=CCC(F)(F)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.CS[C@H]1OC(c2ccc(Cl)c(Cc3ccc(C4=CCC(F)(F)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.CS[C@H]1OC(c2ccc(F)c(Cc3ccc(C4=CCC(F)(F)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(C4=CCC(F)(F)CC4)s3)c2)C(O)[C@@H](O)[C@@H]1O.Cc1ccc([C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(C2=CCOCC2)s1
• InChI: InChI=1S/C27H32F2O4S.C25H27ClF2O4S.C25H27F3O4S.C24H28F2O4S2.C23H28O5S/c1-3-34-26-24(32)22(30)23(31)25(33-26)20-7-4-16(2)21(15-20)14-17-5-8-18(9-6-17)19-10-12-27(28,29)13-11-19;2*1-33-24-22(31)20(29)21(30)23(32-24)17-6-7-19(26)18(13-17)12-14-2-4-15(5-3-14)16-8-10-25(27,28)11-9-16;1-13-3-4-15(22-20(28)19(27)21(29)23(30-22)31-2)11-16(13)12-17-5-6-18(32-17)14-7-9-24(25,26)10-8-14;1-13-3-4-16(23-22(26)21(25)20(24)14(2)28-23)11-17(13)12-18-5-6-19(29-18)15-7-9-27-10-8-15/h4-10,15,22-26,30-32H,3,11-14H2,1-2H3;2*2-8,13,20-24,29-31H,9-12H2,1H3;3-7,11,19-23,27-29H,8-10,12H2,1-2H3;3-7,11,14,20-26H,8-10,12H2,1-2H3/t22-,23-,24+,25?,26-;2*20-,21-,22+,23?,24-;19-,20?,21+,22+,23-;14-,20-,21+,22-,23+/m11111/s1
• InChIKey: JPMGNCWLJZOHAO-ZHCJVNNNSA-N
• XLogP: 22.15
• TPSA: 358.83 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2367.32
LogP ≤ 5	22.15
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-fluorophenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-ethylsulfanyloxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[5-(4,4-difluorocyclohexen-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol?

The IUPAC name of (3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-fluorophenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-ethylsulfanyloxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[5-(4,4-difluorocyclohexen-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol (CID 158985181) is (3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-fluorophenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-ethylsulfanyloxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[5-(4,4-difluorocyclohexen-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-fluorophenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-ethylsulfanyloxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[5-(4,4-difluorocyclohexen-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol?

The canonical SMILES for (3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-fluorophenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-ethylsulfanyloxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[5-(4,4-difluorocyclohexen-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol is CCS[C@H]1OC(c2ccc(C)c(Cc3ccc(C4=CCC(F)(F)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.CS[C@H]1OC(c2ccc(Cl)c(Cc3ccc(C4=CCC(F)(F)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.CS[C@H]1OC(c2ccc(F)c(Cc3ccc(C4=CCC(F)(F)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(C4=CCC(F)(F)CC4)s3)c2)C(O)[C@@H](O)[C@@H]1O.Cc1ccc([C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(C2=CCOCC2)s1.

What is the InChIKey of (3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-fluorophenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-ethylsulfanyloxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[5-(4,4-difluorocyclohexen-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol?

The InChIKey is JPMGNCWLJZOHAO-ZHCJVNNNSA-N. The full InChI is InChI=1S/C27H32F2O4S.C25H27ClF2O4S.C25H27F3O4S.C24H28F2O4S2.C23H28O5S/c1-3-34-26-24(32)22(30)23(31)25(33-26)20-7-4-16(2)21(15-20)14-17-5-8-18(9-6-17)19-10-12-27(28,29)13-11-19;2*1-33-24-22(31)20(29)21(30)23(32-24)17-6-7-19(26)18(13-17)12-14-2-4-15(5-3-14)16-8-10-25(27,28)11-9-16;1-13-3-4-15(22-20(28)19(27)21(29)23(30-22)31-2)11-16(13)12-17-5-6-18(32-17)14-7-9-24(25,26)10-8-14;1-13-3-4-16(23-22(26)21(25)20(24)14(2)28-23)11-17(13)12-18-5-6-19(29-18)15-7-9-27-10-8-15/h4-10,15,22-26,30-32H,3,11-14H2,1-2H3;2*2-8,13,20-24,29-31H,9-12H2,1H3;3-7,11,19-23,27-29H,8-10,12H2,1-2H3;3-7,11,14,20-26H,8-10,12H2,1-2H3/t22-,23-,24+,25?,26-;2*20-,21-,22+,23?,24-;19-,20?,21+,22+,23-;14-,20-,21+,22-,23+/m11111/s1.

What are the key properties of (3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-fluorophenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-ethylsulfanyloxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[5-(4,4-difluorocyclohexen-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol?

(3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-fluorophenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-ethylsulfanyloxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[5-(4,4-difluorocyclohexen-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol has a molecular weight of 2367.32 g/mol, XLogP of 22.15, 25 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-fluorophenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-ethylsulfanyloxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[5-(4,4-difluorocyclohexen-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 158985181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).