4-O-[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-[2-(N-ethyl-4-phenyldiazenylanilino)ethyl] butanedioate

C32H41N3O9 — CID 89258792

About 4-O-[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-[2-(N-ethyl-4-phenyldiazenylanilino)ethyl] butanedioate

4-O-[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-[2-(N-ethyl-4-phenyldiazenylanilino)ethyl] butanedioate (PubChem CID 89258792) has the molecular formula C32H41N3O9 and a molecular weight of 611.69 g/mol. Its IUPAC name is 4-O-[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-[2-(N-ethyl-4-phenyldiazenylanilino)ethyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-[2-(N-ethyl-4-phenyldiazenylanilino)ethyl] butanedioate
• PubChem CID: 89258792
• Molecular Formula: C32H41N3O9
• Molecular Weight: 611.69 g/mol
• Exact Mass: 611.28
• IUPAC Name: 4-O-[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-[2-(N-ethyl-4-phenyldiazenylanilino)ethyl] butanedioate
• SMILES: CCN(CCOC(=O)CCC(=O)O[C@@H]1[C@@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1)c1ccc(/N=N/c2ccccc2)cc1
• InChI: InChI=1S/C32H41N3O9/c1-6-35(23-14-12-22(13-15-23)34-33-21-10-8-7-9-11-21)18-19-38-25(36)16-17-26(37)40-28-27(24-20-39-31(2,3)42-24)41-30-29(28)43-32(4,5)44-30/h7-15,24,27-30H,6,16-20H2,1-5H3/b34-33+/t24-,27-,28+,29+,30-/m1/s1
• InChIKey: QSYSFIOXXSZPBY-RRTJCPLSSA-N
• XLogP: 5.19
• TPSA: 126.71 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	611.69
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-[2-(N-ethyl-4-phenyldiazenylanilino)ethyl] butanedioate?

The IUPAC name of 4-O-[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-[2-(N-ethyl-4-phenyldiazenylanilino)ethyl] butanedioate (CID 89258792) is 4-O-[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-[2-(N-ethyl-4-phenyldiazenylanilino)ethyl] butanedioate.

What is the SMILES notation for 4-O-[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-[2-(N-ethyl-4-phenyldiazenylanilino)ethyl] butanedioate?

The canonical SMILES for 4-O-[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-[2-(N-ethyl-4-phenyldiazenylanilino)ethyl] butanedioate is CCN(CCOC(=O)CCC(=O)O[C@@H]1[C@@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1)c1ccc(/N=N/c2ccccc2)cc1.

What is the InChIKey of 4-O-[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-[2-(N-ethyl-4-phenyldiazenylanilino)ethyl] butanedioate?

The InChIKey is QSYSFIOXXSZPBY-RRTJCPLSSA-N. The full InChI is InChI=1S/C32H41N3O9/c1-6-35(23-14-12-22(13-15-23)34-33-21-10-8-7-9-11-21)18-19-38-25(36)16-17-26(37)40-28-27(24-20-39-31(2,3)42-24)41-30-29(28)43-32(4,5)44-30/h7-15,24,27-30H,6,16-20H2,1-5H3/b34-33+/t24-,27-,28+,29+,30-/m1/s1.

What are the key properties of 4-O-[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-[2-(N-ethyl-4-phenyldiazenylanilino)ethyl] butanedioate?

4-O-[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-[2-(N-ethyl-4-phenyldiazenylanilino)ethyl] butanedioate has a molecular weight of 611.69 g/mol, XLogP of 5.19, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 1-O-[2-(N-ethyl-4-phenyldiazenylanilino)ethyl] butanedioate is sourced from PubChem (CID 89258792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).