(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-[4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethanol

C54H59N5O4 — CID 142890269

About (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-[4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethanol

(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-[4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethanol (PubChem CID 142890269) has the molecular formula C54H59N5O4 and a molecular weight of 842.10 g/mol. Its IUPAC name is (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-[4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethanol.

Molecular Properties

• Compound Name: (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-[4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethanol
• PubChem CID: 142890269
• Molecular Formula: C54H59N5O4
• Molecular Weight: 842.10 g/mol
• Exact Mass: 841.46
• IUPAC Name: (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-[4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethanol
• SMILES: CC1(C)OCc2cc([C@@H](O)CNCCCCCCOCCCCc3ccc(-c4ccccc4-c4nnnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)ccc2O1
• InChI: InChI=1S/C54H59N5O4/c1-53(2)62-40-44-38-43(33-34-51(44)63-53)50(60)39-55-35-17-3-4-18-36-61-37-19-16-20-41-29-31-42(32-30-41)48-27-14-15-28-49(48)52-56-57-58-59(52)54(45-21-8-5-9-22-45,46-23-10-6-11-24-46)47-25-12-7-13-26-47/h5-15,21-34,38,50,55,60H,3-4,16-20,35-37,39-40H2,1-2H3/t50-/m0/s1
• InChIKey: XVFXCORHYGTBJM-DPDRHGIRSA-N
• XLogP: 10.72
• TPSA: 103.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.10
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-[4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethanol?

The IUPAC name of (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-[4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethanol (CID 142890269) is (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-[4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethanol.

What is the SMILES notation for (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-[4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethanol?

The canonical SMILES for (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-[4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethanol is CC1(C)OCc2cc([C@@H](O)CNCCCCCCOCCCCc3ccc(-c4ccccc4-c4nnnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)ccc2O1.

What is the InChIKey of (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-[4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethanol?

The InChIKey is XVFXCORHYGTBJM-DPDRHGIRSA-N. The full InChI is InChI=1S/C54H59N5O4/c1-53(2)62-40-44-38-43(33-34-51(44)63-53)50(60)39-55-35-17-3-4-18-36-61-37-19-16-20-41-29-31-42(32-30-41)48-27-14-15-28-49(48)52-56-57-58-59(52)54(45-21-8-5-9-22-45,46-23-10-6-11-24-46)47-25-12-7-13-26-47/h5-15,21-34,38,50,55,60H,3-4,16-20,35-37,39-40H2,1-2H3/t50-/m0/s1.

What are the key properties of (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-[4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethanol?

(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-[4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethanol has a molecular weight of 842.10 g/mol, XLogP of 10.72, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-[4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethanol is sourced from PubChem (CID 142890269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).