1-O-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethyl] 5-O-(2-methoxyethyl) 3-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C47H54F3NO11 — CID 155766236

IUPAC1-O-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethyl] 5-O-(2-methoxyethyl) 3-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OCCOc1ccc(C(=O)NOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(O)c1)C(=O)OCC(F)(F)F)C(=O)OCCOC
InChIInChI=1S/C47H54F3NO11/c1-7-44(4,41(55)60-26-25-57-6)31-45(5,42(56)61-32-46(48,49)50)30-43(2,3)40(54)59-28-27-58-36-23-24-37(38(52)29-36)39(53)51-62-47(33-17-11-8-12-18-33,34-19-13-9-14-20-34)35-21-15-10-16-22-35/h8-24,29,52H,7,25-28,30-32H2,1-6H3,(H,51,53)
InChIKeyKHDTUVCYWNJURP-UHFFFAOYSA-N
MW865.94 g/mol
LogP8.49
Rot. Bonds22

About 1-O-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethyl] 5-O-(2-methoxyethyl) 3-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

1-O-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethyl] 5-O-(2-methoxyethyl) 3-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 155766236) has the molecular formula C47H54F3NO11 and a molecular weight of 865.94 g/mol. Its IUPAC name is 1-O-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethyl] 5-O-(2-methoxyethyl) 3-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethyl] 5-O-(2-methoxyethyl) 3-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID155766236
Molecular FormulaC47H54F3NO11
Molecular Weight865.94 g/mol
Exact Mass865.36
IUPAC Name1-O-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethyl] 5-O-(2-methoxyethyl) 3-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OCCOc1ccc(C(=O)NOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(O)c1)C(=O)OCC(F)(F)F)C(=O)OCCOC
InChIInChI=1S/C47H54F3NO11/c1-7-44(4,41(55)60-26-25-57-6)31-45(5,42(56)61-32-46(48,49)50)30-43(2,3)40(54)59-28-27-58-36-23-24-37(38(52)29-36)39(53)51-62-47(33-17-11-8-12-18-33,34-19-13-9-14-20-34)35-21-15-10-16-22-35/h8-24,29,52H,7,25-28,30-32H2,1-6H3,(H,51,53)
InChIKeyKHDTUVCYWNJURP-UHFFFAOYSA-N
XLogP8.49
TPSA155.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.94
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate
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benzyl 3-hydroxy-2-[[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-2-methylpropanoate
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1-O-[2-(4-benzoylphenoxy)ethyl] 5-O-(thiiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate
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2-hydroxy-4-(2-methoxyethoxy)-N-(2-phenylethenyl)benzamide
CID 174690437
3-O-tert-butyl 1-O-(4-hydroxyphenyl) 5-O-[2-(2,3,5-triiodobenzoyl)oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 171726420
pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 176637682
triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58163422
10-[(1-aminoethenylamino)methoxycarbonyl]-12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(hydroxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-13-oxotridecanoic acid;12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-10-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]methoxycarbonyl]-13-oxotridecanoic acid;4-(benzenecarbonothioylsulfanyl)-4-methylpentanoic acid;2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-methylprop-2-enoate;ethyl 2-methylprop-2-enoate;2-[3-hydroxy-4-(methylcarbamoyl)phenoxy]ethyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate
CID 159878487
2-(4-triphenylsilylphenoxy)ethyl 2,2-dimethylbutanoate
CID 156654620
4-(2-methoxyethoxy)-2-(trifluoromethyl)benzoic acid
CID 62701897
1-O-methyl 5-O-[2-(2,2,2-tribromoacetyl)oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 20741150

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethyl] 5-O-(2-methoxyethyl) 3-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 1-O-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethyl] 5-O-(2-methoxyethyl) 3-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 155766236) is 1-O-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethyl] 5-O-(2-methoxyethyl) 3-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethyl] 5-O-(2-methoxyethyl) 3-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 1-O-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethyl] 5-O-(2-methoxyethyl) 3-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCC(C)(CC(C)(CC(C)(C)C(=O)OCCOc1ccc(C(=O)NOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(O)c1)C(=O)OCC(F)(F)F)C(=O)OCCOC.
What is the InChIKey of 1-O-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethyl] 5-O-(2-methoxyethyl) 3-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is KHDTUVCYWNJURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54F3NO11/c1-7-44(4,41(55)60-26-25-57-6)31-45(5,42(56)61-32-46(48,49)50)30-43(2,3)40(54)59-28-27-58-36-23-24-37(38(52)29-36)39(53)51-62-47(33-17-11-8-12-18-33,34-19-13-9-14-20-34)35-21-15-10-16-22-35/h8-24,29,52H,7,25-28,30-32H2,1-6H3,(H,51,53).
What are the key properties of 1-O-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethyl] 5-O-(2-methoxyethyl) 3-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
1-O-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethyl] 5-O-(2-methoxyethyl) 3-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 865.94 g/mol, XLogP of 8.49, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethyl] 5-O-(2-methoxyethyl) 3-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 155766236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).