[(3R,3aR,6R,6aR)-6-[3-[(4-hexoxyphenyl)diazenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-[(4-hexoxyphenyl)diazenyl]benzoate

C44H50N4O8 — CID 102353302

IUPAC[(3R,3aR,6R,6aR)-6-[3-[(4-hexoxyphenyl)diazenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-[(4-hexoxyphenyl)diazenyl]benzoate
SMILESCCCCCCOc1ccc(/N=N/c2cccc(C(=O)O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)c3cccc(/N=N/c4ccc(OCCCCCC)cc4)c3)c2)cc1
InChIInChI=1S/C44H50N4O8/c1-3-5-7-9-25-51-37-21-17-33(18-22-37)45-47-35-15-11-13-31(27-35)43(49)55-39-29-53-42-40(30-54-41(39)42)56-44(50)32-14-12-16-36(28-32)48-46-34-19-23-38(24-20-34)52-26-10-8-6-4-2/h11-24,27-28,39-42H,3-10,25-26,29-30H2,1-2H3/b47-45+,48-46+/t39-,40-,41-,42-/m1/s1
InChIKeyOOAJOJSVBMIIMG-HMBJRSFNSA-N
MW762.90 g/mol
LogP10.98
Rot. Bonds20

About [(3R,3aR,6R,6aR)-6-[3-[(4-hexoxyphenyl)diazenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-[(4-hexoxyphenyl)diazenyl]benzoate

[(3R,3aR,6R,6aR)-6-[3-[(4-hexoxyphenyl)diazenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-[(4-hexoxyphenyl)diazenyl]benzoate (PubChem CID 102353302) has the molecular formula C44H50N4O8 and a molecular weight of 762.90 g/mol. Its IUPAC name is [(3R,3aR,6R,6aR)-6-[3-[(4-hexoxyphenyl)diazenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-[(4-hexoxyphenyl)diazenyl]benzoate.

Molecular Properties

Compound Name[(3R,3aR,6R,6aR)-6-[3-[(4-hexoxyphenyl)diazenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-[(4-hexoxyphenyl)diazenyl]benzoate
PubChem CID102353302
Molecular FormulaC44H50N4O8
Molecular Weight762.90 g/mol
Exact Mass762.36
IUPAC Name[(3R,3aR,6R,6aR)-6-[3-[(4-hexoxyphenyl)diazenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-[(4-hexoxyphenyl)diazenyl]benzoate
SMILESCCCCCCOc1ccc(/N=N/c2cccc(C(=O)O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)c3cccc(/N=N/c4ccc(OCCCCCC)cc4)c3)c2)cc1
InChIInChI=1S/C44H50N4O8/c1-3-5-7-9-25-51-37-21-17-33(18-22-37)45-47-35-15-11-13-31(27-35)43(49)55-39-29-53-42-40(30-54-41(39)42)56-44(50)32-14-12-16-36(28-32)48-46-34-19-23-38(24-20-34)52-26-10-8-6-4-2/h11-24,27-28,39-42H,3-10,25-26,29-30H2,1-2H3/b47-45+,48-46+/t39-,40-,41-,42-/m1/s1
InChIKeyOOAJOJSVBMIIMG-HMBJRSFNSA-N
XLogP10.98
TPSA138.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.90
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [(3R,3aR,6R,6aR)-6-[3-[(4-hexoxyphenyl)diazenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-[(4-hexoxyphenyl)diazenyl]benzoate with MolForge

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Related Compounds

2-[(3S,3aR,6R,6aR)-6-[2-[3-[(4-hexoxyphenyl)diazenyl]phenyl]-2-oxoethyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-[3-[(4-hexoxyphenyl)diazenyl]phenyl]ethanone
CID 101390678
[4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 102113240
2-[(3S,3aR,6R,6aR)-6-[2-[4-[(4-hexoxyphenyl)diazenyl]phenyl]-2-oxoethyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-[4-[(4-hexoxyphenyl)diazenyl]phenyl]ethanone
CID 101390679
(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hexoxybenzoate;dichloromethane;4-hexoxybenzoic acid;methane
CID 160544734
[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-heptoxybenzoate
CID 25129488
[4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]benzoate
CID 102302521
[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate
CID 122206762
[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate
CID 102582644
phenyl-(4-undecoxyphenyl)diazene
CID 162717560
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
bis(4-heptoxyphenyl)diazene
CID 13087198
3-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxycarbonyl]benzoic acid
CID 20727104

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6R,6aR)-6-[3-[(4-hexoxyphenyl)diazenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-[(4-hexoxyphenyl)diazenyl]benzoate?
The IUPAC name of [(3R,3aR,6R,6aR)-6-[3-[(4-hexoxyphenyl)diazenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-[(4-hexoxyphenyl)diazenyl]benzoate (CID 102353302) is [(3R,3aR,6R,6aR)-6-[3-[(4-hexoxyphenyl)diazenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-[(4-hexoxyphenyl)diazenyl]benzoate.
What is the SMILES notation for [(3R,3aR,6R,6aR)-6-[3-[(4-hexoxyphenyl)diazenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-[(4-hexoxyphenyl)diazenyl]benzoate?
The canonical SMILES for [(3R,3aR,6R,6aR)-6-[3-[(4-hexoxyphenyl)diazenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-[(4-hexoxyphenyl)diazenyl]benzoate is CCCCCCOc1ccc(/N=N/c2cccc(C(=O)O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)c3cccc(/N=N/c4ccc(OCCCCCC)cc4)c3)c2)cc1.
What is the InChIKey of [(3R,3aR,6R,6aR)-6-[3-[(4-hexoxyphenyl)diazenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-[(4-hexoxyphenyl)diazenyl]benzoate?
The InChIKey is OOAJOJSVBMIIMG-HMBJRSFNSA-N. The full InChI is InChI=1S/C44H50N4O8/c1-3-5-7-9-25-51-37-21-17-33(18-22-37)45-47-35-15-11-13-31(27-35)43(49)55-39-29-53-42-40(30-54-41(39)42)56-44(50)32-14-12-16-36(28-32)48-46-34-19-23-38(24-20-34)52-26-10-8-6-4-2/h11-24,27-28,39-42H,3-10,25-26,29-30H2,1-2H3/b47-45+,48-46+/t39-,40-,41-,42-/m1/s1.
What are the key properties of [(3R,3aR,6R,6aR)-6-[3-[(4-hexoxyphenyl)diazenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-[(4-hexoxyphenyl)diazenyl]benzoate?
[(3R,3aR,6R,6aR)-6-[3-[(4-hexoxyphenyl)diazenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-[(4-hexoxyphenyl)diazenyl]benzoate has a molecular weight of 762.90 g/mol, XLogP of 10.98, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6R,6aR)-6-[3-[(4-hexoxyphenyl)diazenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-[(4-hexoxyphenyl)diazenyl]benzoate is sourced from PubChem (CID 102353302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).