2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate

C13H15O6- — CID 6922950

IUPAC2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
SMILESO=C([O-])c1ccc2c(c1)OCCOCCOCCO2
InChIInChI=1S/C13H16O6/c14-13(15)10-1-2-11-12(9-10)19-8-6-17-4-3-16-5-7-18-11/h1-2,9H,3-8H2,(H,14,15)/p-1
InChIKeyIUNXJXMCLUDRQB-UHFFFAOYSA-M
MW267.26 g/mol
LogP-0.15
Rot. Bonds1

About 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate

2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate (PubChem CID 6922950) has the molecular formula C13H15O6- and a molecular weight of 267.26 g/mol. Its IUPAC name is 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate.

Molecular Properties

Compound Name2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
PubChem CID6922950
Molecular FormulaC13H15O6-
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Name2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
SMILESO=C([O-])c1ccc2c(c1)OCCOCCOCCO2
InChIInChI=1S/C13H16O6/c14-13(15)10-1-2-11-12(9-10)19-8-6-17-4-3-16-5-7-18-11/h1-2,9H,3-8H2,(H,14,15)/p-1
InChIKeyIUNXJXMCLUDRQB-UHFFFAOYSA-M
XLogP-0.15
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
[24-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene-11-carbonyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)methanone
CID 3265829
1-(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-yl)ethanone
CID 3911959
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarbothioamide
CID 4029467
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
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
1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-N-[1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethylideneamino]ethanimine
CID 4542130
(Z)-1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-N-[(E)-1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethylideneamino]ethanimine
CID 99042040
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-diol
CID 13273773
cesium 4-[5-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-3,4-dihydropyrazol-2-yl]benzoate
CID 100936279

Frequently Asked Questions

What is the IUPAC name of 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate?
The IUPAC name of 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate (CID 6922950) is 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate.
What is the SMILES notation for 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate?
The canonical SMILES for 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate is O=C([O-])c1ccc2c(c1)OCCOCCOCCO2.
What is the InChIKey of 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate?
The InChIKey is IUNXJXMCLUDRQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16O6/c14-13(15)10-1-2-11-12(9-10)19-8-6-17-4-3-16-5-7-18-11/h1-2,9H,3-8H2,(H,14,15)/p-1.
What are the key properties of 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate?
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate has a molecular weight of 267.26 g/mol, XLogP of -0.15, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate is sourced from PubChem (CID 6922950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).