[1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-14-(methoxymethoxy)-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl] 4-methylbenzenesulfonate;ethane;2-[1-(18F)fluoro-14-hydroxy-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C97H163FO21S — CID 160889739

IUPAC[1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-14-(methoxymethoxy)-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl] 4-methylbenzenesulfonate;ethane;2-[1-(18F)fluoro-14-hydroxy-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC.CCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H]2CC[C@@H](C(O)CCCCCCCCCCCCC([18F])C3=C(C)C(=O)C(OC)=C(OC)C3=O)O2)O1.CCCCCCCCCC[C@H](OCOC)[C@@H]1CC[C@@H]([C@@H]2CC[C@@H](C(CCCCCCCCCCCCC(OS(=O)(=O)c3ccc(C)cc3)C3=C(C)C(=O)C(OC)=C(OC)C3=O)OCOC)O2)O1
InChIInChI=1S/C53H86O13S.C42H71FO8.C2H6/c1-8-9-10-11-12-17-20-23-26-42(62-37-58-4)44-33-35-46(64-44)47-36-34-45(65-47)43(63-38-59-5)27-24-21-18-15-13-14-16-19-22-25-28-48(66-67(56,57)41-31-29-39(2)30-32-41)49-40(3)50(54)52(60-6)53(61-7)51(49)55;1-5-6-7-8-9-15-18-21-24-32(44)34-26-28-36(50-34)37-29-27-35(51-37)33(45)25-22-19-16-13-11-10-12-14-17-20-23-31(43)38-30(2)39(46)41(48-3)42(49-4)40(38)47;1-2/h29-32,42-48H,8-28,33-38H2,1-7H3;31-37,44-45H,5-29H2,1-4H3;1-2H3/t42-,43?,44-,45-,46-,47-,48?;31?,32-,33?,34-,35-,36-,37-;/m00./s1/i;43-1;
InChIKeySOCLGGJSFIGULG-SVORUSDZSA-N
MW1715.42 g/mol
LogP21.68
Rot. Bonds65

About [1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-14-(methoxymethoxy)-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl] 4-methylbenzenesulfonate;ethane;2-[1-(18F)fluoro-14-hydroxy-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

[1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-14-(methoxymethoxy)-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl] 4-methylbenzenesulfonate;ethane;2-[1-(18F)fluoro-14-hydroxy-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 160889739) has the molecular formula C97H163FO21S and a molecular weight of 1715.42 g/mol. Its IUPAC name is [1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-14-(methoxymethoxy)-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl] 4-methylbenzenesulfonate;ethane;2-[1-(18F)fluoro-14-hydroxy-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name[1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-14-(methoxymethoxy)-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl] 4-methylbenzenesulfonate;ethane;2-[1-(18F)fluoro-14-hydroxy-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID160889739
Molecular FormulaC97H163FO21S
Molecular Weight1715.42 g/mol
Exact Mass1714.14
IUPAC Name[1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-14-(methoxymethoxy)-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl] 4-methylbenzenesulfonate;ethane;2-[1-(18F)fluoro-14-hydroxy-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC.CCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H]2CC[C@@H](C(O)CCCCCCCCCCCCC([18F])C3=C(C)C(=O)C(OC)=C(OC)C3=O)O2)O1.CCCCCCCCCC[C@H](OCOC)[C@@H]1CC[C@@H]([C@@H]2CC[C@@H](C(CCCCCCCCCCCCC(OS(=O)(=O)c3ccc(C)cc3)C3=C(C)C(=O)C(OC)=C(OC)C3=O)OCOC)O2)O1
InChIInChI=1S/C53H86O13S.C42H71FO8.C2H6/c1-8-9-10-11-12-17-20-23-26-42(62-37-58-4)44-33-35-46(64-44)47-36-34-45(65-47)43(63-38-59-5)27-24-21-18-15-13-14-16-19-22-25-28-48(66-67(56,57)41-31-29-39(2)30-32-41)49-40(3)50(54)52(60-6)53(61-7)51(49)55;1-5-6-7-8-9-15-18-21-24-32(44)34-26-28-36(50-34)37-29-27-35(51-37)33(45)25-22-19-16-13-11-10-12-14-17-20-23-31(43)38-30(2)39(46)41(48-3)42(49-4)40(38)47;1-2/h29-32,42-48H,8-28,33-38H2,1-7H3;31-37,44-45H,5-29H2,1-4H3;1-2H3/t42-,43?,44-,45-,46-,47-,48?;31?,32-,33?,34-,35-,36-,37-;/m00./s1/i;43-1;
InChIKeySOCLGGJSFIGULG-SVORUSDZSA-N
XLogP21.68
TPSA262.87 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds65
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001715.42
LogP ≤ 521.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-14-(methoxymethoxy)-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl] 4-methylbenzenesulfonate;ethane;2-[1-(18F)fluoro-14-hydroxy-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione with MolForge

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Related Compounds

[(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate;ethane;(2S)-4-[(2R)-8-(18F)fluoro-2,13-dihydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 161295118
1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]heptan-4-ol
CID 89207908
(1S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol
CID 10917907
4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol
CID 100939734
(2R,5R)-2-[(1R)-1-(methoxymethoxy)undecyl]-5-[(2R,5S)-5-methyloxolan-2-yl]oxolane
CID 89207909
(4R)-4-hydroxy-N-methoxy-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-N-methylbutanamide
CID 11684536
[(2R)-2-hydroxy-2-[(2R,5R,6R)-5-(methoxymethoxy)-6-tetradecyloxan-2-yl]ethyl] 4-methylbenzenesulfonate
CID 11398825
(1S)-1-[(2S,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol
CID 11533144
[(1R)-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pent-4-ynyl] benzoate
CID 10006193
[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]ethyl] methanesulfonate
CID 10604124
(5S)-3-[(8S,13R)-8,13-bis(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-4-hydroxy-5-methyloxolan-2-one
CID 10652787
(2S)-4-[(2R,7R)-2-hydroxy-7-(methoxymethoxy)-7-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-yl]hept-4-ynyl]-2-methyl-2H-furan-5-one
CID 11204680

Frequently Asked Questions

What is the IUPAC name of [1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-14-(methoxymethoxy)-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl] 4-methylbenzenesulfonate;ethane;2-[1-(18F)fluoro-14-hydroxy-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of [1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-14-(methoxymethoxy)-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl] 4-methylbenzenesulfonate;ethane;2-[1-(18F)fluoro-14-hydroxy-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 160889739) is [1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-14-(methoxymethoxy)-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl] 4-methylbenzenesulfonate;ethane;2-[1-(18F)fluoro-14-hydroxy-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for [1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-14-(methoxymethoxy)-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl] 4-methylbenzenesulfonate;ethane;2-[1-(18F)fluoro-14-hydroxy-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for [1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-14-(methoxymethoxy)-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl] 4-methylbenzenesulfonate;ethane;2-[1-(18F)fluoro-14-hydroxy-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is CC.CCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H]2CC[C@@H](C(O)CCCCCCCCCCCCC([18F])C3=C(C)C(=O)C(OC)=C(OC)C3=O)O2)O1.CCCCCCCCCC[C@H](OCOC)[C@@H]1CC[C@@H]([C@@H]2CC[C@@H](C(CCCCCCCCCCCCC(OS(=O)(=O)c3ccc(C)cc3)C3=C(C)C(=O)C(OC)=C(OC)C3=O)OCOC)O2)O1.
What is the InChIKey of [1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-14-(methoxymethoxy)-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl] 4-methylbenzenesulfonate;ethane;2-[1-(18F)fluoro-14-hydroxy-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is SOCLGGJSFIGULG-SVORUSDZSA-N. The full InChI is InChI=1S/C53H86O13S.C42H71FO8.C2H6/c1-8-9-10-11-12-17-20-23-26-42(62-37-58-4)44-33-35-46(64-44)47-36-34-45(65-47)43(63-38-59-5)27-24-21-18-15-13-14-16-19-22-25-28-48(66-67(56,57)41-31-29-39(2)30-32-41)49-40(3)50(54)52(60-6)53(61-7)51(49)55;1-5-6-7-8-9-15-18-21-24-32(44)34-26-28-36(50-34)37-29-27-35(51-37)33(45)25-22-19-16-13-11-10-12-14-17-20-23-31(43)38-30(2)39(46)41(48-3)42(49-4)40(38)47;1-2/h29-32,42-48H,8-28,33-38H2,1-7H3;31-37,44-45H,5-29H2,1-4H3;1-2H3/t42-,43?,44-,45-,46-,47-,48?;31?,32-,33?,34-,35-,36-,37-;/m00./s1/i;43-1;.
What are the key properties of [1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-14-(methoxymethoxy)-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl] 4-methylbenzenesulfonate;ethane;2-[1-(18F)fluoro-14-hydroxy-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
[1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-14-(methoxymethoxy)-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl] 4-methylbenzenesulfonate;ethane;2-[1-(18F)fluoro-14-hydroxy-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 1715.42 g/mol, XLogP of 21.68, 65 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-14-(methoxymethoxy)-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl] 4-methylbenzenesulfonate;ethane;2-[1-(18F)fluoro-14-hydroxy-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 160889739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).