methyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-7-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate

C66H86F10O9S2 — CID 159679900

IUPACmethyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-7-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate
SMILESCOC(=O)c1ccc([C@@]2(C)COc3cc(O)ccc3[C@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F)cc1.COCOc1ccc2c(c1)OC[C@](C)(c1ccc(C(=O)OC)cc1)[C@@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C34H45F5O5S.C32H41F5O4S/c1-32(26-15-13-25(14-16-26)31(40)42-3)23-43-30-22-27(44-24-41-2)17-18-28(30)29(32)12-9-7-5-4-6-8-10-20-45-21-11-19-33(35,36)34(37,38)39;1-30(24-14-12-23(13-15-24)29(39)40-2)22-41-28-21-25(38)16-17-26(28)27(30)11-8-6-4-3-5-7-9-19-42-20-10-18-31(33,34)32(35,36)37/h13-18,22,29H,4-12,19-21,23-24H2,1-3H3;12-17,21,27,38H,3-11,18-20,22H2,1-2H3/t29-,32-;27-,30-/m11/s1
InChIKeyMVBSZPXKLZNDTG-BLPXGWOSSA-N
MW1277.52 g/mol
LogP19.17
Rot. Bonds35

About methyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-7-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate

methyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-7-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate (PubChem CID 159679900) has the molecular formula C66H86F10O9S2 and a molecular weight of 1277.52 g/mol. Its IUPAC name is methyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-7-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-7-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate
PubChem CID159679900
Molecular FormulaC66H86F10O9S2
Molecular Weight1277.52 g/mol
Exact Mass1276.56
IUPAC Namemethyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-7-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate
SMILESCOC(=O)c1ccc([C@@]2(C)COc3cc(O)ccc3[C@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F)cc1.COCOc1ccc2c(c1)OC[C@](C)(c1ccc(C(=O)OC)cc1)[C@@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C34H45F5O5S.C32H41F5O4S/c1-32(26-15-13-25(14-16-26)31(40)42-3)23-43-30-22-27(44-24-41-2)17-18-28(30)29(32)12-9-7-5-4-6-8-10-20-45-21-11-19-33(35,36)34(37,38)39;1-30(24-14-12-23(13-15-24)29(39)40-2)22-41-28-21-25(38)16-17-26(28)27(30)11-8-6-4-3-5-7-9-19-42-20-10-18-31(33,34)32(35,36)37/h13-18,22,29H,4-12,19-21,23-24H2,1-3H3;12-17,21,27,38H,3-11,18-20,22H2,1-2H3/t29-,32-;27-,30-/m11/s1
InChIKeyMVBSZPXKLZNDTG-BLPXGWOSSA-N
XLogP19.17
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds35
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001277.52
LogP ≤ 519.17
H-Bond Donors ≤ 51
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 methyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-7-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate with MolForge

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Related Compounds

10-[7-Hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylsulfinyl)decanoic acid
CID 22033172
4-[7-Hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrochromen-3-yl]benzoic acid
CID 22033179
4-[7-Hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoic acid
CID 22033202
2-[4-[7-(Methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid
CID 22033226
2-[4-[7-(Methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioic acid
CID 22033325
3-(4-Hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]furan-2-yl]ethyl]-2,4-dihydrochromen-7-ol
CID 22033357
10-[7-Hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentylsulfanyl)decanoic acid
CID 22033439
Diethyl 2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioate
CID 23538033
Methyl 4-[7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate
CID 23538052
Methyl 4-[7-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate
CID 23538053
methyl 4-[(3S,4S)-7-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate
CID 58666001
methyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate
CID 58666045

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-7-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate?
The IUPAC name of methyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-7-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate (CID 159679900) is methyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-7-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate.
What is the SMILES notation for methyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-7-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate?
The canonical SMILES for methyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-7-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate is COC(=O)c1ccc([C@@]2(C)COc3cc(O)ccc3[C@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F)cc1.COCOc1ccc2c(c1)OC[C@](C)(c1ccc(C(=O)OC)cc1)[C@@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F.
What is the InChIKey of methyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-7-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate?
The InChIKey is MVBSZPXKLZNDTG-BLPXGWOSSA-N. The full InChI is InChI=1S/C34H45F5O5S.C32H41F5O4S/c1-32(26-15-13-25(14-16-26)31(40)42-3)23-43-30-22-27(44-24-41-2)17-18-28(30)29(32)12-9-7-5-4-6-8-10-20-45-21-11-19-33(35,36)34(37,38)39;1-30(24-14-12-23(13-15-24)29(39)40-2)22-41-28-21-25(38)16-17-26(28)27(30)11-8-6-4-3-5-7-9-19-42-20-10-18-31(33,34)32(35,36)37/h13-18,22,29H,4-12,19-21,23-24H2,1-3H3;12-17,21,27,38H,3-11,18-20,22H2,1-2H3/t29-,32-;27-,30-/m11/s1.
What are the key properties of methyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-7-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate?
methyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-7-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate has a molecular weight of 1277.52 g/mol, XLogP of 19.17, 35 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-7-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate is sourced from PubChem (CID 159679900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).