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

C62H82F10O5S2 — CID 90989854

IUPAC(3S,4S)-3-[4-(hydroxymethyl)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol;(3S,4S)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol
SMILESC[C@]1(c2ccc(CO)cc2)COc2cc(O)ccc2[C@H]1CCCCCCCCCSCCCC(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/C31H41F5O3S.C31H41F5O2S/c1-29(24-13-11-23(21-37)12-14-24)22-39-28-20-25(38)15-16-26(28)27(29)10-7-5-3-2-4-6-8-18-40-19-9-17-30(32,33)31(34,35)36;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/h11-16,20,27,37-38H,2-10,17-19,21-22H2,1H3;12-17,21,27,37H,3-11,18-20,22H2,1-2H3/t2*27-,29-/m11/s1
InChIKeyLVJTVIZZKYTIIA-SVNRGKAMSA-N
MW1161.45 g/mol
LogP19.12
Rot. Bonds31

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

(3S,4S)-3-[4-(hydroxymethyl)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol;(3S,4S)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol (PubChem CID 90989854) has the molecular formula C62H82F10O5S2 and a molecular weight of 1161.45 g/mol. Its IUPAC name is (3S,4S)-3-[4-(hydroxymethyl)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol;(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)-3-[4-(hydroxymethyl)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol;(3S,4S)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol
PubChem CID90989854
Molecular FormulaC62H82F10O5S2
Molecular Weight1161.45 g/mol
Exact Mass1160.54
IUPAC Name(3S,4S)-3-[4-(hydroxymethyl)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol;(3S,4S)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol
SMILESC[C@]1(c2ccc(CO)cc2)COc2cc(O)ccc2[C@H]1CCCCCCCCCSCCCC(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/C31H41F5O3S.C31H41F5O2S/c1-29(24-13-11-23(21-37)12-14-24)22-39-28-20-25(38)15-16-26(28)27(29)10-7-5-3-2-4-6-8-18-40-19-9-17-30(32,33)31(34,35)36;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/h11-16,20,27,37-38H,2-10,17-19,21-22H2,1H3;12-17,21,27,37H,3-11,18-20,22H2,1-2H3/t2*27-,29-/m11/s1
InChIKeyLVJTVIZZKYTIIA-SVNRGKAMSA-N
XLogP19.12
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001161.45
LogP ≤ 519.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,4S)-3-[4-(hydroxymethyl)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol;(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

(6S,6aR,7S,12aR)-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
CID 90682494
(6S,6aR,7S,12aR)-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
CID 90682495
(6S,6aR,7S,12aR)-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,8-dimethoxy-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
CID 90682493
4-[[(2R,3R,4R)-2-(2,4-dimethoxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]phenol
CID 155525507
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
4-[7-methoxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenol
CID 18355496
4-[(3S,4R)-7-methoxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenol
CID 18394863
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[4-(hydroxymethyl)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol;(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)-3-[4-(hydroxymethyl)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol;(3S,4S)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol (CID 90989854) is (3S,4S)-3-[4-(hydroxymethyl)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol;(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)-3-[4-(hydroxymethyl)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol;(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)-3-[4-(hydroxymethyl)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol;(3S,4S)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol is C[C@]1(c2ccc(CO)cc2)COc2cc(O)ccc2[C@H]1CCCCCCCCCSCCCC(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)-3-[4-(hydroxymethyl)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol;(3S,4S)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol?
The InChIKey is LVJTVIZZKYTIIA-SVNRGKAMSA-N. The full InChI is InChI=1S/C31H41F5O3S.C31H41F5O2S/c1-29(24-13-11-23(21-37)12-14-24)22-39-28-20-25(38)15-16-26(28)27(29)10-7-5-3-2-4-6-8-18-40-19-9-17-30(32,33)31(34,35)36;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/h11-16,20,27,37-38H,2-10,17-19,21-22H2,1H3;12-17,21,27,37H,3-11,18-20,22H2,1-2H3/t2*27-,29-/m11/s1.
What are the key properties of (3S,4S)-3-[4-(hydroxymethyl)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol;(3S,4S)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol?
(3S,4S)-3-[4-(hydroxymethyl)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol;(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 1161.45 g/mol, XLogP of 19.12, 31 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[4-(hydroxymethyl)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-7-ol;(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 90989854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).