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

C26H32O10 — CID 3590202

IUPACdiethyl 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
SMILESCCOC(=O)c1ccc2c(c1)OCCOCCOc1ccc(C(=O)OCC)cc1OCCOCCO2
InChIInChI=1S/C26H32O10/c1-3-31-25(27)19-5-7-21-23(17-19)35-15-11-29-10-14-34-22-8-6-20(26(28)32-4-2)18-24(22)36-16-12-30-9-13-33-21/h5-8,17-18H,3-4,9-16H2,1-2H3
InChIKeyTVGNGBGVUYMDHO-UHFFFAOYSA-N
MW504.53 g/mol
LogP3.30
Rot. Bonds4

About 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

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 (PubChem CID 3590202) has the molecular formula C26H32O10 and a molecular weight of 504.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namediethyl 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
PubChem CID3590202
Molecular FormulaC26H32O10
Molecular Weight504.53 g/mol
Exact Mass504.20
IUPAC Namediethyl 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
SMILESCCOC(=O)c1ccc2c(c1)OCCOCCOc1ccc(C(=O)OCC)cc1OCCOCCO2
InChIInChI=1S/C26H32O10/c1-3-31-25(27)19-5-7-21-23(17-19)35-15-11-29-10-14-34-22-8-6-20(26(28)32-4-2)18-24(22)36-16-12-30-9-13-33-21/h5-8,17-18H,3-4,9-16H2,1-2H3
InChIKeyTVGNGBGVUYMDHO-UHFFFAOYSA-N
XLogP3.30
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3457414
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
2-(diethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate;hydrochloride
CID 2864468
1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
CID 3935960
2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride
CID 21228916
ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate
CID 97035578
ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate
CID 138478950
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 54315813
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584345
ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxylate
CID 31535174
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 6922950

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccc2c(c1)OCCOCCOc1ccc(C(=O)OCC)cc1OCCOCCO2.
What is the InChIKey of 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?
The InChIKey is TVGNGBGVUYMDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O10/c1-3-31-25(27)19-5-7-21-23(17-19)35-15-11-29-10-14-34-22-8-6-20(26(28)32-4-2)18-24(22)36-16-12-30-9-13-33-21/h5-8,17-18H,3-4,9-16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 504.53 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3590202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).