(3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene;(3S,4S)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol

C64H86F10O5S2 — CID 158026050

IUPAC(3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene;(3S,4S)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol
SMILESCOCOc1ccc2c(c1)OC[C@](C)(c1ccc(C)cc1)[C@@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F.Cc1ccc([C@@]2(C)COc3cc(O)ccc3[C@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C33H45F5O3S.C31H41F5O2S/c1-25-13-15-26(16-14-25)31(2)23-40-30-22-27(41-24-39-3)17-18-28(30)29(31)12-9-7-5-4-6-8-10-20-42-21-11-19-32(34,35)33(36,37)38;1-23-12-14-24(15-13-23)29(2)22-38-28-21-25(37)16-17-26(28)27(29)11-8-6-4-3-5-7-9-19-39-20-10-18-30(32,33)31(34,35)36/h13-18,22,29H,4-12,19-21,23-24H2,1-3H3;12-17,21,27,37H,3-11,18-20,22H2,1-2H3/t29-,31-;27-,29-/m11/s1
InChIKeyFGPRHJAIEXRIOR-YAUFAELXSA-N
MW1189.50 g/mol
LogP20.21
Rot. Bonds33

About (3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene;(3S,4S)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol

(3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene;(3S,4S)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol (PubChem CID 158026050) has the molecular formula C64H86F10O5S2 and a molecular weight of 1189.50 g/mol. Its IUPAC name is (3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene;(3S,4S)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol.

Molecular Properties

Compound Name(3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene;(3S,4S)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol
PubChem CID158026050
Molecular FormulaC64H86F10O5S2
Molecular Weight1189.50 g/mol
Exact Mass1188.58
IUPAC Name(3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene;(3S,4S)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol
SMILESCOCOc1ccc2c(c1)OC[C@](C)(c1ccc(C)cc1)[C@@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F.Cc1ccc([C@@]2(C)COc3cc(O)ccc3[C@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C33H45F5O3S.C31H41F5O2S/c1-25-13-15-26(16-14-25)31(2)23-40-30-22-27(41-24-39-3)17-18-28(30)29(31)12-9-7-5-4-6-8-10-20-42-21-11-19-32(34,35)33(36,37)38;1-23-12-14-24(15-13-23)29(2)22-38-28-21-25(37)16-17-26(28)27(29)11-8-6-4-3-5-7-9-19-39-20-10-18-30(32,33)31(34,35)36/h13-18,22,29H,4-12,19-21,23-24H2,1-3H3;12-17,21,27,37H,3-11,18-20,22H2,1-2H3/t29-,31-;27-,29-/m11/s1
InChIKeyFGPRHJAIEXRIOR-YAUFAELXSA-N
XLogP20.21
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001189.50
LogP ≤ 520.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene;(3S,4S)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol with MolForge

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Related Compounds

CID 44414148
CID 44414148
(3RS,4RS)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,3-dihydro-4H-benzopyran
CID 9829958
(3RS,4RS)-7-Methoxymethyloxy-3-[4-(methoxymethyloxy)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylthio)nonyl]-2,3-dihydro-4H-benzopyran
CID 15481761
(3RS,4RS)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylthio)nonyl]-2,3-dihydro-4H-benzopyran
CID 15481762
(3RS,4RS)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-4-(4-(3-(2-(4,4,5,5,5-pentafluoropentylthio)ethoxy)-(R)-2-hydroxypropyloxy)phenyl)chroman
CID 20599263
7-methoxymethoxy-3-(4-methoxymethoxyphenyl)-3-methyl-4-(4-(3-(2-(4,4,5,5,5-pentafluoropentylthio)ethoxy)-(R)-2-hydroxypropyloxy)phenyl)chroman
CID 20599264
1-[4-[7-(Methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-3-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propan-2-ol
CID 22033042
3-(4-Hydroxyphenyl)-3-methyl-4-[4-[3-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]propoxy]phenyl]-2,4-dihydrochromen-7-ol
CID 22033059
4-[4-[2-Hydroxy-3-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propoxy]phenyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol
CID 22033062
3-(4-Hydroxyphenyl)-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol
CID 22033080
3-(4-Hydroxyphenyl)-3-methyl-4-[4-[4-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]butoxy]phenyl]-2,4-dihydrochromen-7-ol
CID 22033119
7-(Methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[4-[1-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenyl]butyl]-2,4-dihydrochromene
CID 22033134

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene;(3S,4S)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol?
The IUPAC name of (3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene;(3S,4S)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol (CID 158026050) is (3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene;(3S,4S)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol.
What is the SMILES notation for (3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene;(3S,4S)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol?
The canonical SMILES for (3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene;(3S,4S)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol is COCOc1ccc2c(c1)OC[C@](C)(c1ccc(C)cc1)[C@@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F.Cc1ccc([C@@]2(C)COc3cc(O)ccc3[C@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of (3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene;(3S,4S)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol?
The InChIKey is FGPRHJAIEXRIOR-YAUFAELXSA-N. The full InChI is InChI=1S/C33H45F5O3S.C31H41F5O2S/c1-25-13-15-26(16-14-25)31(2)23-40-30-22-27(41-24-39-3)17-18-28(30)29(31)12-9-7-5-4-6-8-10-20-42-21-11-19-32(34,35)33(36,37)38;1-23-12-14-24(15-13-23)29(2)22-38-28-21-25(37)16-17-26(28)27(29)11-8-6-4-3-5-7-9-19-39-20-10-18-30(32,33)31(34,35)36/h13-18,22,29H,4-12,19-21,23-24H2,1-3H3;12-17,21,27,37H,3-11,18-20,22H2,1-2H3/t29-,31-;27-,29-/m11/s1.
What are the key properties of (3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene;(3S,4S)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol?
(3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene;(3S,4S)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol has a molecular weight of 1189.50 g/mol, XLogP of 20.21, 33 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene;(3S,4S)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol is sourced from PubChem (CID 158026050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).