ethyl 19-isocyano-2,5,8,11,14-pentaoxatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene-19-carboxylate

C21H27NO7 — CID 11475226

IUPACethyl 19-isocyano-2,5,8,11,14-pentaoxatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene-19-carboxylate
SMILES[C-]#[N+]C1(C(=O)OCC)Cc2cc3c(cc2C1)OCCOCCOCCOCCO3
InChIInChI=1S/C21H27NO7/c1-3-27-20(23)21(22-2)14-16-12-18-19(13-17(16)15-21)29-11-9-26-7-5-24-4-6-25-8-10-28-18/h12-13H,3-11,14-15H2,1H3
InChIKeyKIQIRNYJNHRDMM-UHFFFAOYSA-N
MW405.45 g/mol
LogP1.83
Rot. Bonds2

About ethyl 19-isocyano-2,5,8,11,14-pentaoxatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene-19-carboxylate

ethyl 19-isocyano-2,5,8,11,14-pentaoxatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene-19-carboxylate (PubChem CID 11475226) has the molecular formula C21H27NO7 and a molecular weight of 405.45 g/mol. Its IUPAC name is ethyl 19-isocyano-2,5,8,11,14-pentaoxatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene-19-carboxylate.

Molecular Properties

Compound Nameethyl 19-isocyano-2,5,8,11,14-pentaoxatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene-19-carboxylate
PubChem CID11475226
Molecular FormulaC21H27NO7
Molecular Weight405.45 g/mol
Exact Mass405.18
IUPAC Nameethyl 19-isocyano-2,5,8,11,14-pentaoxatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene-19-carboxylate
SMILES[C-]#[N+]C1(C(=O)OCC)Cc2cc3c(cc2C1)OCCOCCOCCOCCO3
InChIInChI=1S/C21H27NO7/c1-3-27-20(23)21(22-2)14-16-12-18-19(13-17(16)15-21)29-11-9-26-7-5-24-4-6-25-8-10-28-18/h12-13H,3-11,14-15H2,1H3
InChIKeyKIQIRNYJNHRDMM-UHFFFAOYSA-N
XLogP1.83
TPSA76.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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CID 135014114
ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate
CID 138478950
(5,6-dichloro-2-ethoxycarbonyl-1,3-dihydroinden-2-yl)-methylidyneazanium
CID 59314404
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetate
CID 115257414
ethane;ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)amino]acetate
CID 142832224
ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 58363677
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
ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 19-isocyano-2,5,8,11,14-pentaoxatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene-19-carboxylate?
The IUPAC name of ethyl 19-isocyano-2,5,8,11,14-pentaoxatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene-19-carboxylate (CID 11475226) is ethyl 19-isocyano-2,5,8,11,14-pentaoxatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene-19-carboxylate.
What is the SMILES notation for ethyl 19-isocyano-2,5,8,11,14-pentaoxatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene-19-carboxylate?
The canonical SMILES for ethyl 19-isocyano-2,5,8,11,14-pentaoxatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene-19-carboxylate is [C-]#[N+]C1(C(=O)OCC)Cc2cc3c(cc2C1)OCCOCCOCCOCCO3.
What is the InChIKey of ethyl 19-isocyano-2,5,8,11,14-pentaoxatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene-19-carboxylate?
The InChIKey is KIQIRNYJNHRDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO7/c1-3-27-20(23)21(22-2)14-16-12-18-19(13-17(16)15-21)29-11-9-26-7-5-24-4-6-25-8-10-28-18/h12-13H,3-11,14-15H2,1H3.
What are the key properties of ethyl 19-isocyano-2,5,8,11,14-pentaoxatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene-19-carboxylate?
ethyl 19-isocyano-2,5,8,11,14-pentaoxatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene-19-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 19-isocyano-2,5,8,11,14-pentaoxatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene-19-carboxylate is sourced from PubChem (CID 11475226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).