11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid;methyl 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoate

C65H84F10O8S2 — CID 161159482

IUPAC11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid;methyl 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoate
SMILESCOC(=O)CC(CCCCCCCC[C@@H]1c2ccc(O)cc2SC[C@]1(C)c1ccc(O)cc1)CCCC(F)(F)C(F)(F)F.C[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCCCCCCC(CCCC(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C33H43F5O4S.C32H41F5O4S/c1-31(24-13-15-25(39)16-14-24)22-43-29-21-26(40)17-18-27(29)28(31)12-8-6-4-3-5-7-10-23(20-30(41)42-2)11-9-19-32(34,35)33(36,37)38;1-30(23-12-14-24(38)15-13-23)21-42-28-20-25(39)16-17-26(28)27(30)11-7-5-3-2-4-6-9-22(19-29(40)41)10-8-18-31(33,34)32(35,36)37/h13-18,21,23,28,39-40H,3-12,19-20,22H2,1-2H3;12-17,20,22,27,38-39H,2-11,18-19,21H2,1H3,(H,40,41)/t23?,28-,31-;22?,27-,30-/m11/s1
InChIKeyUPSVDILMGXFNNK-AIPQUTHZSA-N
MW1247.49 g/mol
LogP19.74
Rot. Bonds32

About 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid;methyl 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoate

11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid;methyl 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoate (PubChem CID 161159482) has the molecular formula C65H84F10O8S2 and a molecular weight of 1247.49 g/mol. Its IUPAC name is 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid;methyl 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoate.

Molecular Properties

Compound Name11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid;methyl 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoate
PubChem CID161159482
Molecular FormulaC65H84F10O8S2
Molecular Weight1247.49 g/mol
Exact Mass1246.54
IUPAC Name11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid;methyl 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoate
SMILESCOC(=O)CC(CCCCCCCC[C@@H]1c2ccc(O)cc2SC[C@]1(C)c1ccc(O)cc1)CCCC(F)(F)C(F)(F)F.C[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCCCCCCC(CCCC(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C33H43F5O4S.C32H41F5O4S/c1-31(24-13-15-25(39)16-14-24)22-43-29-21-26(40)17-18-27(29)28(31)12-8-6-4-3-5-7-10-23(20-30(41)42-2)11-9-19-32(34,35)33(36,37)38;1-30(23-12-14-24(38)15-13-23)21-42-28-20-25(39)16-17-26(28)27(30)11-7-5-3-2-4-6-9-22(19-29(40)41)10-8-18-31(33,34)32(35,36)37/h13-18,21,23,28,39-40H,3-12,19-20,22H2,1-2H3;12-17,20,22,27,38-39H,2-11,18-19,21H2,1H3,(H,40,41)/t23?,28-,31-;22?,27-,30-/m11/s1
InChIKeyUPSVDILMGXFNNK-AIPQUTHZSA-N
XLogP19.74
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001247.49
LogP ≤ 519.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid;methyl 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoate with MolForge

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Related Compounds

10-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methylthiochroman-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid
CID 9851697
10-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methylthiochroman-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid
CID 11262497
11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methylthiochroman-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid
CID 12043777
Methyl 10-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-[3-(perfluoroethyl)propyl)decanoate
CID 44414081
9-[(3S,4S)-7-Hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-[3-(perfluoroethyl)propyl]nonanoic acid
CID 44414346
10-[(3S,4S)-7-Hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid
CID 44414505
10-[(3S,4S)-7-Hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)decanoic acid
CID 44414602
11-[(3S,4S)-7-Hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid
CID 44414605
12-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)dodecanoic acid
CID 44414607
CID 44414504
CID 44414504
CID 44414603
CID 44414603
CID 44414604
CID 44414604

Frequently Asked Questions

What is the IUPAC name of 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid;methyl 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoate?
The IUPAC name of 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid;methyl 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoate (CID 161159482) is 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid;methyl 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoate.
What is the SMILES notation for 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid;methyl 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoate?
The canonical SMILES for 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid;methyl 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoate is COC(=O)CC(CCCCCCCC[C@@H]1c2ccc(O)cc2SC[C@]1(C)c1ccc(O)cc1)CCCC(F)(F)C(F)(F)F.C[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCCCCCCC(CCCC(F)(F)C(F)(F)F)CC(=O)O.
What is the InChIKey of 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid;methyl 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoate?
The InChIKey is UPSVDILMGXFNNK-AIPQUTHZSA-N. The full InChI is InChI=1S/C33H43F5O4S.C32H41F5O4S/c1-31(24-13-15-25(39)16-14-24)22-43-29-21-26(40)17-18-27(29)28(31)12-8-6-4-3-5-7-10-23(20-30(41)42-2)11-9-19-32(34,35)33(36,37)38;1-30(23-12-14-24(38)15-13-23)21-42-28-20-25(39)16-17-26(28)27(30)11-7-5-3-2-4-6-9-22(19-29(40)41)10-8-18-31(33,34)32(35,36)37/h13-18,21,23,28,39-40H,3-12,19-20,22H2,1-2H3;12-17,20,22,27,38-39H,2-11,18-19,21H2,1H3,(H,40,41)/t23?,28-,31-;22?,27-,30-/m11/s1.
What are the key properties of 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid;methyl 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoate?
11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid;methyl 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoate has a molecular weight of 1247.49 g/mol, XLogP of 19.74, 32 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid;methyl 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoate is sourced from PubChem (CID 161159482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).