(1R)-2-[6-[2-[(3-cyclopentylsulfonylphenyl)methoxy]ethoxy]hexylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol

C32H47NO7S — CID 66845429

About (1R)-2-[6-[2-[(3-cyclopentylsulfonylphenyl)methoxy]ethoxy]hexylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol

(1R)-2-[6-[2-[(3-cyclopentylsulfonylphenyl)methoxy]ethoxy]hexylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol (PubChem CID 66845429) has the molecular formula C32H47NO7S and a molecular weight of 589.80 g/mol. Its IUPAC name is (1R)-2-[6-[2-[(3-cyclopentylsulfonylphenyl)methoxy]ethoxy]hexylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol.

Molecular Properties

• Compound Name: (1R)-2-[6-[2-[(3-cyclopentylsulfonylphenyl)methoxy]ethoxy]hexylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
• PubChem CID: 66845429
• Molecular Formula: C32H47NO7S
• Molecular Weight: 589.80 g/mol
• Exact Mass: 589.31
• IUPAC Name: (1R)-2-[6-[2-[(3-cyclopentylsulfonylphenyl)methoxy]ethoxy]hexylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
• SMILES: CC1(C)OCc2cc([C@@H](O)CNCCCCCCOCCOCc3cccc(S(=O)(=O)C4CCCC4)c3)ccc2O1
• InChI: InChI=1S/C32H47NO7S/c1-32(2)39-24-27-21-26(14-15-31(27)40-32)30(34)22-33-16-7-3-4-8-17-37-18-19-38-23-25-10-9-13-29(20-25)41(35,36)28-11-5-6-12-28/h9-10,13-15,20-21,28,30,33-34H,3-8,11-12,16-19,22-24H2,1-2H3/t30-/m0/s1
• InChIKey: RKYSDHPOYAARQN-PMERELPUSA-N
• XLogP: 5.46
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.80
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[6-[2-[(3-cyclopentylsulfonylphenyl)methoxy]ethoxy]hexylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?

The IUPAC name of (1R)-2-[6-[2-[(3-cyclopentylsulfonylphenyl)methoxy]ethoxy]hexylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol (CID 66845429) is (1R)-2-[6-[2-[(3-cyclopentylsulfonylphenyl)methoxy]ethoxy]hexylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol.

What is the SMILES notation for (1R)-2-[6-[2-[(3-cyclopentylsulfonylphenyl)methoxy]ethoxy]hexylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?

The canonical SMILES for (1R)-2-[6-[2-[(3-cyclopentylsulfonylphenyl)methoxy]ethoxy]hexylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol is CC1(C)OCc2cc([C@@H](O)CNCCCCCCOCCOCc3cccc(S(=O)(=O)C4CCCC4)c3)ccc2O1.

What is the InChIKey of (1R)-2-[6-[2-[(3-cyclopentylsulfonylphenyl)methoxy]ethoxy]hexylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?

The InChIKey is RKYSDHPOYAARQN-PMERELPUSA-N. The full InChI is InChI=1S/C32H47NO7S/c1-32(2)39-24-27-21-26(14-15-31(27)40-32)30(34)22-33-16-7-3-4-8-17-37-18-19-38-23-25-10-9-13-29(20-25)41(35,36)28-11-5-6-12-28/h9-10,13-15,20-21,28,30,33-34H,3-8,11-12,16-19,22-24H2,1-2H3/t30-/m0/s1.

What are the key properties of (1R)-2-[6-[2-[(3-cyclopentylsulfonylphenyl)methoxy]ethoxy]hexylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?

(1R)-2-[6-[2-[(3-cyclopentylsulfonylphenyl)methoxy]ethoxy]hexylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol has a molecular weight of 589.80 g/mol, XLogP of 5.46, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-[6-[2-[(3-cyclopentylsulfonylphenyl)methoxy]ethoxy]hexylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol is sourced from PubChem (CID 66845429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).