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

C46H54N4O6 — CID 101390678

IUPAC2-[(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
SMILESCCCCCCOc1ccc(/N=N/c2cccc(C(=O)C[C@H]3CO[C@@H]4[C@H](CC(=O)c5cccc(/N=N/c6ccc(OCCCCCC)cc6)c5)CO[C@H]34)c2)cc1
InChIInChI=1S/C46H54N4O6/c1-3-5-7-9-25-53-41-21-17-37(18-22-41)47-49-39-15-11-13-33(27-39)43(51)29-35-31-55-46-36(32-56-45(35)46)30-44(52)34-14-12-16-40(28-34)50-48-38-19-23-42(24-20-38)54-26-10-8-6-4-2/h11-24,27-28,35-36,45-46H,3-10,25-26,29-32H2,1-2H3/b49-47+,50-48+/t35-,36+,45-,46-/m1/s1
InChIKeyNBZZRJLWGJYOLQ-BSNWKUMFSA-N
MW758.96 g/mol
LogP12.31
Rot. Bonds22

About 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

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 (PubChem CID 101390678) has the molecular formula C46H54N4O6 and a molecular weight of 758.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID101390678
Molecular FormulaC46H54N4O6
Molecular Weight758.96 g/mol
Exact Mass758.40
IUPAC Name2-[(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
SMILESCCCCCCOc1ccc(/N=N/c2cccc(C(=O)C[C@H]3CO[C@@H]4[C@H](CC(=O)c5cccc(/N=N/c6ccc(OCCCCCC)cc6)c5)CO[C@H]34)c2)cc1
InChIInChI=1S/C46H54N4O6/c1-3-5-7-9-25-53-41-21-17-37(18-22-41)47-49-39-15-11-13-33(27-39)43(51)29-35-31-55-46-36(32-56-45(35)46)30-44(52)34-14-12-16-40(28-34)50-48-38-19-23-42(24-20-38)54-26-10-8-6-4-2/h11-24,27-28,35-36,45-46H,3-10,25-26,29-32H2,1-2H3/b49-47+,50-48+/t35-,36+,45-,46-/m1/s1
InChIKeyNBZZRJLWGJYOLQ-BSNWKUMFSA-N
XLogP12.31
TPSA120.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.96
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 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 with MolForge

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Related Compounds

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
[(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
[4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 102113240
phenyl-(4-undecoxyphenyl)diazene
CID 162717560
bis(4-heptoxyphenyl)diazene
CID 13087198
[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate
CID 122206762
[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate
CID 102582644
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
[4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]benzoate
CID 102302521
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
(2-methyl-4-phenyldiazenylphenyl) 4-octoxybenzoate
CID 102265286
4-[(4-octadecoxyphenyl)diazenyl]phenol
CID 136734796

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCOc1ccc(/N=N/c2cccc(C(=O)C[C@H]3CO[C@@H]4[C@H](CC(=O)c5cccc(/N=N/c6ccc(OCCCCCC)cc6)c5)CO[C@H]34)c2)cc1.
What is the InChIKey of 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?
The InChIKey is NBZZRJLWGJYOLQ-BSNWKUMFSA-N. The full InChI is InChI=1S/C46H54N4O6/c1-3-5-7-9-25-53-41-21-17-37(18-22-41)47-49-39-15-11-13-33(27-39)43(51)29-35-31-55-46-36(32-56-45(35)46)30-44(52)34-14-12-16-40(28-34)50-48-38-19-23-42(24-20-38)54-26-10-8-6-4-2/h11-24,27-28,35-36,45-46H,3-10,25-26,29-32H2,1-2H3/b49-47+,50-48+/t35-,36+,45-,46-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 758.96 g/mol, XLogP of 12.31, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101390678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).