2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 4-(2-nitro-1,1-diphenylethoxy)butanoate

C43H51NO13 — CID 163712092

IUPAC2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 4-(2-nitro-1,1-diphenylethoxy)butanoate
SMILESO=C(CCCOC(C[N+](=O)[O-])(c1ccccc1)c1ccccc1)OCc1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C43H51NO13/c45-42(16-9-19-57-43(34-44(46)47,36-10-3-1-4-11-36)37-12-5-2-6-13-37)56-33-35-17-18-40-41(32-35)55-31-27-51-23-22-49-25-29-53-39-15-8-7-14-38(39)52-28-24-48-20-21-50-26-30-54-40/h1-8,10-15,17-18,32H,9,16,19-31,33-34H2
InChIKeyUOXAVLQCZZEOTN-UHFFFAOYSA-N
MW789.87 g/mol
LogP6.04
Rot. Bonds11

About 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 4-(2-nitro-1,1-diphenylethoxy)butanoate

2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 4-(2-nitro-1,1-diphenylethoxy)butanoate (PubChem CID 163712092) has the molecular formula C43H51NO13 and a molecular weight of 789.87 g/mol. Its IUPAC name is 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 4-(2-nitro-1,1-diphenylethoxy)butanoate.

Molecular Properties

Compound Name2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 4-(2-nitro-1,1-diphenylethoxy)butanoate
PubChem CID163712092
Molecular FormulaC43H51NO13
Molecular Weight789.87 g/mol
Exact Mass789.34
IUPAC Name2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 4-(2-nitro-1,1-diphenylethoxy)butanoate
SMILESO=C(CCCOC(C[N+](=O)[O-])(c1ccccc1)c1ccccc1)OCc1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C43H51NO13/c45-42(16-9-19-57-43(34-44(46)47,36-10-3-1-4-11-36)37-12-5-2-6-13-37)56-33-35-17-18-40-41(32-35)55-31-27-51-23-22-49-25-29-53-39-15-8-7-14-38(39)52-28-24-48-20-21-50-26-30-54-40/h1-8,10-15,17-18,32H,9,16,19-31,33-34H2
InChIKeyUOXAVLQCZZEOTN-UHFFFAOYSA-N
XLogP6.04
TPSA152.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.87
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 4-(2-nitro-1,1-diphenylethoxy)butanoate with MolForge

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Related Compounds

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2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 2-methylprop-2-enoate
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3-O-[[24-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl] 1-O-ethyl propanedioate
CID 102302863
bis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl) (E)-but-2-enedioate
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14-[[2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene
CID 11491620
3-O-[[24-[[3-oxo-3-(pyridin-4-ylmethoxy)propanoyl]oxymethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl] 1-O-(pyridin-4-ylmethyl) propanedioate
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1,3-benzodioxol-5-ylmethyl 3-phenylsulfanylpropanoate
CID 55315697
2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 11-[1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]undecanoate
CID 102144072
[24-(naphthalen-2-ylmethoxymethyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl 4-benzoylbenzoate
CID 101402005
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CID 162222811
10-O-(1,3-benzodioxol-5-ylmethyl) 1-O-hexyl decanedioate
CID 91715105

Frequently Asked Questions

What is the IUPAC name of 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 4-(2-nitro-1,1-diphenylethoxy)butanoate?
The IUPAC name of 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 4-(2-nitro-1,1-diphenylethoxy)butanoate (CID 163712092) is 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 4-(2-nitro-1,1-diphenylethoxy)butanoate.
What is the SMILES notation for 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 4-(2-nitro-1,1-diphenylethoxy)butanoate?
The canonical SMILES for 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 4-(2-nitro-1,1-diphenylethoxy)butanoate is O=C(CCCOC(C[N+](=O)[O-])(c1ccccc1)c1ccccc1)OCc1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 4-(2-nitro-1,1-diphenylethoxy)butanoate?
The InChIKey is UOXAVLQCZZEOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51NO13/c45-42(16-9-19-57-43(34-44(46)47,36-10-3-1-4-11-36)37-12-5-2-6-13-37)56-33-35-17-18-40-41(32-35)55-31-27-51-23-22-49-25-29-53-39-15-8-7-14-38(39)52-28-24-48-20-21-50-26-30-54-40/h1-8,10-15,17-18,32H,9,16,19-31,33-34H2.
What are the key properties of 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 4-(2-nitro-1,1-diphenylethoxy)butanoate?
2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 4-(2-nitro-1,1-diphenylethoxy)butanoate has a molecular weight of 789.87 g/mol, XLogP of 6.04, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 4-(2-nitro-1,1-diphenylethoxy)butanoate is sourced from PubChem (CID 163712092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).