(2S,11S)-2,7-dimethyl-20-(7,7,8,8,8-pentafluorooctyl)-4-thiatetracyclo[20.2.2.02,11.05,10]hexacosa-1(24),5(10),6,8,22,25-hexaene;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-(16,16,17,17,17-pentafluoro-9-methylheptadecyl)-2,4-dihydrothiochromen-7-ol

C69H94F10O2S2 — CID 90772619

IUPAC(2S,11S)-2,7-dimethyl-20-(7,7,8,8,8-pentafluorooctyl)-4-thiatetracyclo[20.2.2.02,11.05,10]hexacosa-1(24),5(10),6,8,22,25-hexaene;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-(16,16,17,17,17-pentafluoro-9-methylheptadecyl)-2,4-dihydrothiochromen-7-ol
SMILESCC(CCCCCCCC[C@@H]1c2ccc(O)cc2SC[C@]1(C)c1ccc(O)cc1)CCCCCCC(F)(F)C(F)(F)F.Cc1ccc2c(c1)SC[C@]1(C)c3ccc(cc3)CC(CCCCCCC(F)(F)C(F)(F)F)CCCCCCCC[C@H]21
InChIInChI=1S/C35H47F5S.C34H47F5O2S/c1-26-16-21-30-31-15-11-6-4-3-5-9-13-27(14-10-7-8-12-22-34(36,37)35(38,39)40)24-28-17-19-29(20-18-28)33(31,2)25-41-32(30)23-26;1-25(14-10-7-8-12-22-33(35,36)34(37,38)39)13-9-5-3-4-6-11-15-30-29-21-20-28(41)23-31(29)42-24-32(30,2)26-16-18-27(40)19-17-26/h16-21,23,27,31H,3-15,22,24-25H2,1-2H3;16-21,23,25,30,40-41H,3-15,22,24H2,1-2H3/t27?,31-,33-;25?,30-,32-/m11/s1
InChIKeyYHGKEGROFPFSKP-OQTXQNGCSA-N
MW1209.62 g/mol
LogP23.51
Rot. Bonds24

About (2S,11S)-2,7-dimethyl-20-(7,7,8,8,8-pentafluorooctyl)-4-thiatetracyclo[20.2.2.02,11.05,10]hexacosa-1(24),5(10),6,8,22,25-hexaene;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-(16,16,17,17,17-pentafluoro-9-methylheptadecyl)-2,4-dihydrothiochromen-7-ol

(2S,11S)-2,7-dimethyl-20-(7,7,8,8,8-pentafluorooctyl)-4-thiatetracyclo[20.2.2.02,11.05,10]hexacosa-1(24),5(10),6,8,22,25-hexaene;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-(16,16,17,17,17-pentafluoro-9-methylheptadecyl)-2,4-dihydrothiochromen-7-ol (PubChem CID 90772619) has the molecular formula C69H94F10O2S2 and a molecular weight of 1209.62 g/mol. Its IUPAC name is (2S,11S)-2,7-dimethyl-20-(7,7,8,8,8-pentafluorooctyl)-4-thiatetracyclo[20.2.2.02,11.05,10]hexacosa-1(24),5(10),6,8,22,25-hexaene;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-(16,16,17,17,17-pentafluoro-9-methylheptadecyl)-2,4-dihydrothiochromen-7-ol.

Molecular Properties

Compound Name(2S,11S)-2,7-dimethyl-20-(7,7,8,8,8-pentafluorooctyl)-4-thiatetracyclo[20.2.2.02,11.05,10]hexacosa-1(24),5(10),6,8,22,25-hexaene;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-(16,16,17,17,17-pentafluoro-9-methylheptadecyl)-2,4-dihydrothiochromen-7-ol
PubChem CID90772619
Molecular FormulaC69H94F10O2S2
Molecular Weight1209.62 g/mol
Exact Mass1208.65
IUPAC Name(2S,11S)-2,7-dimethyl-20-(7,7,8,8,8-pentafluorooctyl)-4-thiatetracyclo[20.2.2.02,11.05,10]hexacosa-1(24),5(10),6,8,22,25-hexaene;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-(16,16,17,17,17-pentafluoro-9-methylheptadecyl)-2,4-dihydrothiochromen-7-ol
SMILESCC(CCCCCCCC[C@@H]1c2ccc(O)cc2SC[C@]1(C)c1ccc(O)cc1)CCCCCCC(F)(F)C(F)(F)F.Cc1ccc2c(c1)SC[C@]1(C)c3ccc(cc3)CC(CCCCCCC(F)(F)C(F)(F)F)CCCCCCCC[C@H]21
InChIInChI=1S/C35H47F5S.C34H47F5O2S/c1-26-16-21-30-31-15-11-6-4-3-5-9-13-27(14-10-7-8-12-22-34(36,37)35(38,39)40)24-28-17-19-29(20-18-28)33(31,2)25-41-32(30)23-26;1-25(14-10-7-8-12-22-33(35,36)34(37,38)39)13-9-5-3-4-6-11-15-30-29-21-20-28(41)23-31(29)42-24-32(30,2)26-16-18-27(40)19-17-26/h16-21,23,27,31H,3-15,22,24-25H2,1-2H3;16-21,23,25,30,40-41H,3-15,22,24H2,1-2H3/t27?,31-,33-;25?,30-,32-/m11/s1
InChIKeyYHGKEGROFPFSKP-OQTXQNGCSA-N
XLogP23.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001209.62
LogP ≤ 523.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,11S)-2,7-dimethyl-20-(7,7,8,8,8-pentafluorooctyl)-4-thiatetracyclo[20.2.2.02,11.05,10]hexacosa-1(24),5(10),6,8,22,25-hexaene;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-(16,16,17,17,17-pentafluoro-9-methylheptadecyl)-2,4-dihydrothiochromen-7-ol with MolForge

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Related Compounds

CID 11599722
CID 11599722
2-[8-[7-Hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propane-1,3-diol
CID 22033013
(3RS,4RS)-7-Hydroxy-3-(4-hydroxyphenyl)-3-methyl-4-{9-[2-(2,2,2-trifluoroethoxy)ethylthio}nonyl}thiochroman
CID 22033036
3-Methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol
CID 22033082
3-(4-Hydroxyphenyl)-3-methyl-4-[6-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol
CID 22033143
3-(3-Fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol
CID 22033158
(3RS,4RS)-3-(4-fluorophenyl)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]thiochroman
CID 22033199
(3RS,4RS)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylthio)nonyl]thiochroman
CID 22033340
(3RS,4RS)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]thiochroman
CID 22033383
3-(4-Hydroxyphenyl)-3-methyl-4-[6-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethylsulfinyl]hexyl]-2,4-dihydrothiochromen-7-ol
CID 22033399
3-(4-Hydroxyphenyl)-3-methyl-4-[9-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]nonyl]-2,4-dihydrothiochromen-7-ol
CID 22033429
(3RS,4RS)-3-(4-fluorophenyl)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylthio)nonyl]thiochroman
CID 22033449

Frequently Asked Questions

What is the IUPAC name of (2S,11S)-2,7-dimethyl-20-(7,7,8,8,8-pentafluorooctyl)-4-thiatetracyclo[20.2.2.02,11.05,10]hexacosa-1(24),5(10),6,8,22,25-hexaene;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-(16,16,17,17,17-pentafluoro-9-methylheptadecyl)-2,4-dihydrothiochromen-7-ol?
The IUPAC name of (2S,11S)-2,7-dimethyl-20-(7,7,8,8,8-pentafluorooctyl)-4-thiatetracyclo[20.2.2.02,11.05,10]hexacosa-1(24),5(10),6,8,22,25-hexaene;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-(16,16,17,17,17-pentafluoro-9-methylheptadecyl)-2,4-dihydrothiochromen-7-ol (CID 90772619) is (2S,11S)-2,7-dimethyl-20-(7,7,8,8,8-pentafluorooctyl)-4-thiatetracyclo[20.2.2.02,11.05,10]hexacosa-1(24),5(10),6,8,22,25-hexaene;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-(16,16,17,17,17-pentafluoro-9-methylheptadecyl)-2,4-dihydrothiochromen-7-ol.
What is the SMILES notation for (2S,11S)-2,7-dimethyl-20-(7,7,8,8,8-pentafluorooctyl)-4-thiatetracyclo[20.2.2.02,11.05,10]hexacosa-1(24),5(10),6,8,22,25-hexaene;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-(16,16,17,17,17-pentafluoro-9-methylheptadecyl)-2,4-dihydrothiochromen-7-ol?
The canonical SMILES for (2S,11S)-2,7-dimethyl-20-(7,7,8,8,8-pentafluorooctyl)-4-thiatetracyclo[20.2.2.02,11.05,10]hexacosa-1(24),5(10),6,8,22,25-hexaene;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-(16,16,17,17,17-pentafluoro-9-methylheptadecyl)-2,4-dihydrothiochromen-7-ol is CC(CCCCCCCC[C@@H]1c2ccc(O)cc2SC[C@]1(C)c1ccc(O)cc1)CCCCCCC(F)(F)C(F)(F)F.Cc1ccc2c(c1)SC[C@]1(C)c3ccc(cc3)CC(CCCCCCC(F)(F)C(F)(F)F)CCCCCCCC[C@H]21.
What is the InChIKey of (2S,11S)-2,7-dimethyl-20-(7,7,8,8,8-pentafluorooctyl)-4-thiatetracyclo[20.2.2.02,11.05,10]hexacosa-1(24),5(10),6,8,22,25-hexaene;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-(16,16,17,17,17-pentafluoro-9-methylheptadecyl)-2,4-dihydrothiochromen-7-ol?
The InChIKey is YHGKEGROFPFSKP-OQTXQNGCSA-N. The full InChI is InChI=1S/C35H47F5S.C34H47F5O2S/c1-26-16-21-30-31-15-11-6-4-3-5-9-13-27(14-10-7-8-12-22-34(36,37)35(38,39)40)24-28-17-19-29(20-18-28)33(31,2)25-41-32(30)23-26;1-25(14-10-7-8-12-22-33(35,36)34(37,38)39)13-9-5-3-4-6-11-15-30-29-21-20-28(41)23-31(29)42-24-32(30,2)26-16-18-27(40)19-17-26/h16-21,23,27,31H,3-15,22,24-25H2,1-2H3;16-21,23,25,30,40-41H,3-15,22,24H2,1-2H3/t27?,31-,33-;25?,30-,32-/m11/s1.
What are the key properties of (2S,11S)-2,7-dimethyl-20-(7,7,8,8,8-pentafluorooctyl)-4-thiatetracyclo[20.2.2.02,11.05,10]hexacosa-1(24),5(10),6,8,22,25-hexaene;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-(16,16,17,17,17-pentafluoro-9-methylheptadecyl)-2,4-dihydrothiochromen-7-ol?
(2S,11S)-2,7-dimethyl-20-(7,7,8,8,8-pentafluorooctyl)-4-thiatetracyclo[20.2.2.02,11.05,10]hexacosa-1(24),5(10),6,8,22,25-hexaene;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-(16,16,17,17,17-pentafluoro-9-methylheptadecyl)-2,4-dihydrothiochromen-7-ol has a molecular weight of 1209.62 g/mol, XLogP of 23.51, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-2,7-dimethyl-20-(7,7,8,8,8-pentafluorooctyl)-4-thiatetracyclo[20.2.2.02,11.05,10]hexacosa-1(24),5(10),6,8,22,25-hexaene;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-(16,16,17,17,17-pentafluoro-9-methylheptadecyl)-2,4-dihydrothiochromen-7-ol is sourced from PubChem (CID 90772619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).