ethanol;(3S,4S)-3-(4-hydroxyphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromen-7-ol;(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromene

C64H88F10O9S2 — CID 157137738

IUPACethanol;(3S,4S)-3-(4-hydroxyphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromen-7-ol;(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromene
SMILESCCO.COCOc1ccc([C@H]2COc3cc(OCOC)ccc3[C@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F)cc1.Oc1ccc([C@H]2COc3cc(O)ccc3[C@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C33H45F5O5S.C29H37F5O3S.C2H6O/c1-39-23-42-26-14-12-25(13-15-26)30-22-41-31-21-27(43-24-40-2)16-17-29(31)28(30)11-8-6-4-3-5-7-9-19-44-20-10-18-32(34,35)33(36,37)38;30-28(31,29(32,33)34)16-8-18-38-17-7-5-3-1-2-4-6-9-24-25-15-14-23(36)19-27(25)37-20-26(24)21-10-12-22(35)13-11-21;1-2-3/h12-17,21,28,30H,3-11,18-20,22-24H2,1-2H3;10-15,19,24,26,35-36H,1-9,16-18,20H2;3H,2H2,1H3/t28-,30-;24-,26-;/m11./s1
InChIKeyAJVBQUVUCAVOPR-UPBLYRGDSA-N
MW1255.51 g/mol
LogP18.93
Rot. Bonds36

About ethanol;(3S,4S)-3-(4-hydroxyphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromen-7-ol;(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromene

ethanol;(3S,4S)-3-(4-hydroxyphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromen-7-ol;(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromene (PubChem CID 157137738) has the molecular formula C64H88F10O9S2 and a molecular weight of 1255.51 g/mol. Its IUPAC name is ethanol;(3S,4S)-3-(4-hydroxyphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromen-7-ol;(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Nameethanol;(3S,4S)-3-(4-hydroxyphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromen-7-ol;(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromene
PubChem CID157137738
Molecular FormulaC64H88F10O9S2
Molecular Weight1255.51 g/mol
Exact Mass1254.57
IUPAC Nameethanol;(3S,4S)-3-(4-hydroxyphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromen-7-ol;(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromene
SMILESCCO.COCOc1ccc([C@H]2COc3cc(OCOC)ccc3[C@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F)cc1.Oc1ccc([C@H]2COc3cc(O)ccc3[C@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C33H45F5O5S.C29H37F5O3S.C2H6O/c1-39-23-42-26-14-12-25(13-15-26)30-22-41-31-21-27(43-24-40-2)16-17-29(31)28(30)11-8-6-4-3-5-7-9-19-44-20-10-18-32(34,35)33(36,37)38;30-28(31,29(32,33)34)16-8-18-38-17-7-5-3-1-2-4-6-9-24-25-15-14-23(36)19-27(25)37-20-26(24)21-10-12-22(35)13-11-21;1-2-3/h12-17,21,28,30H,3-11,18-20,22-24H2,1-2H3;10-15,19,24,26,35-36H,1-9,16-18,20H2;3H,2H2,1H3/t28-,30-;24-,26-;/m11./s1
InChIKeyAJVBQUVUCAVOPR-UPBLYRGDSA-N
XLogP18.93
TPSA116.07 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds36
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.51
LogP ≤ 518.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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 ethanol;(3S,4S)-3-(4-hydroxyphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromen-7-ol;(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromene 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
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
3-(4-Hydroxyphenyl)-3-methyl-4-[1-[4-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propoxy]phenyl]propyl]-2,4-dihydrochromen-7-ol
CID 22033183

Frequently Asked Questions

What is the IUPAC name of ethanol;(3S,4S)-3-(4-hydroxyphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromen-7-ol;(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromene?
The IUPAC name of ethanol;(3S,4S)-3-(4-hydroxyphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromen-7-ol;(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromene (CID 157137738) is ethanol;(3S,4S)-3-(4-hydroxyphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromen-7-ol;(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromene.
What is the SMILES notation for ethanol;(3S,4S)-3-(4-hydroxyphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromen-7-ol;(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromene?
The canonical SMILES for ethanol;(3S,4S)-3-(4-hydroxyphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromen-7-ol;(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromene is CCO.COCOc1ccc([C@H]2COc3cc(OCOC)ccc3[C@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F)cc1.Oc1ccc([C@H]2COc3cc(O)ccc3[C@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of ethanol;(3S,4S)-3-(4-hydroxyphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromen-7-ol;(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromene?
The InChIKey is AJVBQUVUCAVOPR-UPBLYRGDSA-N. The full InChI is InChI=1S/C33H45F5O5S.C29H37F5O3S.C2H6O/c1-39-23-42-26-14-12-25(13-15-26)30-22-41-31-21-27(43-24-40-2)16-17-29(31)28(30)11-8-6-4-3-5-7-9-19-44-20-10-18-32(34,35)33(36,37)38;30-28(31,29(32,33)34)16-8-18-38-17-7-5-3-1-2-4-6-9-24-25-15-14-23(36)19-27(25)37-20-26(24)21-10-12-22(35)13-11-21;1-2-3/h12-17,21,28,30H,3-11,18-20,22-24H2,1-2H3;10-15,19,24,26,35-36H,1-9,16-18,20H2;3H,2H2,1H3/t28-,30-;24-,26-;/m11./s1.
What are the key properties of ethanol;(3S,4S)-3-(4-hydroxyphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromen-7-ol;(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromene?
ethanol;(3S,4S)-3-(4-hydroxyphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromen-7-ol;(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromene has a molecular weight of 1255.51 g/mol, XLogP of 18.93, 36 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;(3S,4S)-3-(4-hydroxyphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromen-7-ol;(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-2H-chromene is sourced from PubChem (CID 157137738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).