bis(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl) heptanedioate

C33H44O12 — CID 102126332

IUPACbis(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl) heptanedioate
SMILESO=C(CCCCCC(=O)OCc1ccc2c(c1)OCCOCCOCCO2)OCc1ccc2c(c1)OCCOCCOCCO2
InChIInChI=1S/C33H44O12/c34-32(44-24-26-6-8-28-30(22-26)42-20-16-38-12-10-36-14-18-40-28)4-2-1-3-5-33(35)45-25-27-7-9-29-31(23-27)43-21-17-39-13-11-37-15-19-41-29/h6-9,22-23H,1-5,10-21,24-25H2
InChIKeyHFVHXNKITIJEMZ-UHFFFAOYSA-N
MW632.70 g/mol
LogP4.03
Rot. Bonds10

About bis(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl) heptanedioate

bis(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl) heptanedioate (PubChem CID 102126332) has the molecular formula C33H44O12 and a molecular weight of 632.70 g/mol. Its IUPAC name is bis(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl) heptanedioate.

Molecular Properties

Compound Namebis(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl) heptanedioate
PubChem CID102126332
Molecular FormulaC33H44O12
Molecular Weight632.70 g/mol
Exact Mass632.28
IUPAC Namebis(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl) heptanedioate
SMILESO=C(CCCCCC(=O)OCc1ccc2c(c1)OCCOCCOCCO2)OCc1ccc2c(c1)OCCOCCOCCO2
InChIInChI=1S/C33H44O12/c34-32(44-24-26-6-8-28-30(22-26)42-20-16-38-12-10-36-14-18-40-28)4-2-1-3-5-33(35)45-25-27-7-9-29-31(23-27)43-21-17-39-13-11-37-15-19-41-29/h6-9,22-23H,1-5,10-21,24-25H2
InChIKeyHFVHXNKITIJEMZ-UHFFFAOYSA-N
XLogP4.03
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.70
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl N-aminocarbamate
CID 122578654
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
CID 12501641
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
CID 102302866
10-O-(1,3-benzodioxol-5-ylmethyl) 1-O-hexyl decanedioate
CID 91715105
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
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
CID 102497456
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
(4-chlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 42967085
methyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate
CID 35521425
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
10-[25-(9-carboxynonanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-10-oxodecanoic acid
CID 14930644

Frequently Asked Questions

What is the IUPAC name of bis(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl) heptanedioate?
The IUPAC name of bis(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl) heptanedioate (CID 102126332) is bis(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl) heptanedioate.
What is the SMILES notation for bis(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl) heptanedioate?
The canonical SMILES for bis(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl) heptanedioate is O=C(CCCCCC(=O)OCc1ccc2c(c1)OCCOCCOCCO2)OCc1ccc2c(c1)OCCOCCOCCO2.
What is the InChIKey of bis(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl) heptanedioate?
The InChIKey is HFVHXNKITIJEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O12/c34-32(44-24-26-6-8-28-30(22-26)42-20-16-38-12-10-36-14-18-40-28)4-2-1-3-5-33(35)45-25-27-7-9-29-31(23-27)43-21-17-39-13-11-37-15-19-41-29/h6-9,22-23H,1-5,10-21,24-25H2.
What are the key properties of bis(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl) heptanedioate?
bis(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl) heptanedioate has a molecular weight of 632.70 g/mol, XLogP of 4.03, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl) heptanedioate is sourced from PubChem (CID 102126332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).