10-[4-[(2S,3R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-2-yl]phenyl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid

C38H45F5O4S — CID 50915302

IUPAC10-[4-[(2S,3R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-2-yl]phenyl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid
SMILESC[C@]1(c2ccc(O)cc2)Cc2ccc(O)cc2S[C@H]1c1ccc(CCCCCCCCC(CCCCC(F)(F)C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C38H45F5O4S/c1-36(30-18-21-31(44)22-19-30)25-29-17-20-32(45)24-33(29)48-34(36)27-15-13-26(14-16-27)10-6-4-2-3-5-7-11-28(35(46)47)12-8-9-23-37(39,40)38(41,42)43/h13-22,24,28,34,44-45H,2-12,23,25H2,1H3,(H,46,47)/t28?,34-,36+/m0/s1
InChIKeyIHTVHYNPIISXKE-PKRBPSIHSA-N
MW692.83 g/mol
LogP11.18
Rot. Bonds17

About 10-[4-[(2S,3R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-2-yl]phenyl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid

10-[4-[(2S,3R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-2-yl]phenyl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid (PubChem CID 50915302) has the molecular formula C38H45F5O4S and a molecular weight of 692.83 g/mol. Its IUPAC name is 10-[4-[(2S,3R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-2-yl]phenyl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid.

Molecular Properties

Compound Name10-[4-[(2S,3R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-2-yl]phenyl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid
PubChem CID50915302
Molecular FormulaC38H45F5O4S
Molecular Weight692.83 g/mol
Exact Mass692.30
IUPAC Name10-[4-[(2S,3R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-2-yl]phenyl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid
SMILESC[C@]1(c2ccc(O)cc2)Cc2ccc(O)cc2S[C@H]1c1ccc(CCCCCCCCC(CCCCC(F)(F)C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C38H45F5O4S/c1-36(30-18-21-31(44)22-19-30)25-29-17-20-32(45)24-33(29)48-34(36)27-15-13-26(14-16-27)10-6-4-2-3-5-7-11-28(35(46)47)12-8-9-23-37(39,40)38(41,42)43/h13-22,24,28,34,44-45H,2-12,23,25H2,1H3,(H,46,47)/t28?,34-,36+/m0/s1
InChIKeyIHTVHYNPIISXKE-PKRBPSIHSA-N
XLogP11.18
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.83
LogP ≤ 511.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-tert-butyl-5-methylphenyl)sulfanyl]-6-cyclohexyl-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-5,6-dihydro-2H-pyran-2-one
CID 90947507
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 11599722
CID 11599722
CID 44414504
CID 44414504

Frequently Asked Questions

What is the IUPAC name of 10-[4-[(2S,3R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-2-yl]phenyl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid?
The IUPAC name of 10-[4-[(2S,3R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-2-yl]phenyl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid (CID 50915302) is 10-[4-[(2S,3R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-2-yl]phenyl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid.
What is the SMILES notation for 10-[4-[(2S,3R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-2-yl]phenyl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid?
The canonical SMILES for 10-[4-[(2S,3R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-2-yl]phenyl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid is C[C@]1(c2ccc(O)cc2)Cc2ccc(O)cc2S[C@H]1c1ccc(CCCCCCCCC(CCCCC(F)(F)C(F)(F)F)C(=O)O)cc1.
What is the InChIKey of 10-[4-[(2S,3R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-2-yl]phenyl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid?
The InChIKey is IHTVHYNPIISXKE-PKRBPSIHSA-N. The full InChI is InChI=1S/C38H45F5O4S/c1-36(30-18-21-31(44)22-19-30)25-29-17-20-32(45)24-33(29)48-34(36)27-15-13-26(14-16-27)10-6-4-2-3-5-7-11-28(35(46)47)12-8-9-23-37(39,40)38(41,42)43/h13-22,24,28,34,44-45H,2-12,23,25H2,1H3,(H,46,47)/t28?,34-,36+/m0/s1.
What are the key properties of 10-[4-[(2S,3R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-2-yl]phenyl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid?
10-[4-[(2S,3R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-2-yl]phenyl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid has a molecular weight of 692.83 g/mol, XLogP of 11.18, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[(2S,3R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-2-yl]phenyl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid is sourced from PubChem (CID 50915302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).