2,5,8,14,17,20-hexaoxatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-11,23-dicarboxylic acid

C22H24O10 — CID 102329109

IUPAC2,5,8,14,17,20-hexaoxatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-11,23-dicarboxylic acid
SMILESO=C(O)c1cc2cc(c1)OCCOCCOc1cc(cc(C(=O)O)c1)OCCOCCO2
InChIInChI=1S/C22H24O10/c23-21(24)15-9-17-13-18(10-15)31-7-3-28-4-8-32-20-12-16(22(25)26)11-19(14-20)30-6-2-27-1-5-29-17/h9-14H,1-8H2,(H,23,24)(H,25,26)
InChIKeyPEKYFINLTSHRPJ-UHFFFAOYSA-N
MW448.42 g/mol
LogP2.35
Rot. Bonds2

About 2,5,8,14,17,20-hexaoxatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-11,23-dicarboxylic acid

2,5,8,14,17,20-hexaoxatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-11,23-dicarboxylic acid (PubChem CID 102329109) has the molecular formula C22H24O10 and a molecular weight of 448.42 g/mol. Its IUPAC name is 2,5,8,14,17,20-hexaoxatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-11,23-dicarboxylic acid.

Molecular Properties

Compound Name2,5,8,14,17,20-hexaoxatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-11,23-dicarboxylic acid
PubChem CID102329109
Molecular FormulaC22H24O10
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Name2,5,8,14,17,20-hexaoxatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-11,23-dicarboxylic acid
SMILESO=C(O)c1cc2cc(c1)OCCOCCOc1cc(cc(C(=O)O)c1)OCCOCCO2
InChIInChI=1S/C22H24O10/c23-21(24)15-9-17-13-18(10-15)31-7-3-28-4-8-32-20-12-16(22(25)26)11-19(14-20)30-6-2-27-1-5-29-17/h9-14H,1-8H2,(H,23,24)(H,25,26)
InChIKeyPEKYFINLTSHRPJ-UHFFFAOYSA-N
XLogP2.35
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,5,8,14,17,20-hexaoxatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-11,23-dicarboxylic acid with MolForge

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Related Compounds

2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene-17,35-dicarboxylic acid
CID 10394164
2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene-30-carbohydrazide
CID 139195802
2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene
CID 542566
hexakis(4-aminobenzoic acid);tris(1,4,7,10,13,16-hexaoxacyclooctadecane)
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2,5,8,11,16,19,22,25-octaoxatricyclo[24.2.2.212,15]dotriaconta-1(29),12,14,26(30),27,31-hexaene
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benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
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Frequently Asked Questions

What is the IUPAC name of 2,5,8,14,17,20-hexaoxatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-11,23-dicarboxylic acid?
The IUPAC name of 2,5,8,14,17,20-hexaoxatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-11,23-dicarboxylic acid (CID 102329109) is 2,5,8,14,17,20-hexaoxatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-11,23-dicarboxylic acid.
What is the SMILES notation for 2,5,8,14,17,20-hexaoxatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-11,23-dicarboxylic acid?
The canonical SMILES for 2,5,8,14,17,20-hexaoxatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-11,23-dicarboxylic acid is O=C(O)c1cc2cc(c1)OCCOCCOc1cc(cc(C(=O)O)c1)OCCOCCO2.
What is the InChIKey of 2,5,8,14,17,20-hexaoxatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-11,23-dicarboxylic acid?
The InChIKey is PEKYFINLTSHRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O10/c23-21(24)15-9-17-13-18(10-15)31-7-3-28-4-8-32-20-12-16(22(25)26)11-19(14-20)30-6-2-27-1-5-29-17/h9-14H,1-8H2,(H,23,24)(H,25,26).
What are the key properties of 2,5,8,14,17,20-hexaoxatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-11,23-dicarboxylic acid?
2,5,8,14,17,20-hexaoxatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-11,23-dicarboxylic acid has a molecular weight of 448.42 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,14,17,20-hexaoxatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-11,23-dicarboxylic acid is sourced from PubChem (CID 102329109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).