(1S)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-[6-(4-phenylbutoxy)hexyl]amino]ethanol

C36H49NO5 — CID 10188310

About (1S)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-[6-(4-phenylbutoxy)hexyl]amino]ethanol

(1S)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-[6-(4-phenylbutoxy)hexyl]amino]ethanol (PubChem CID 10188310) has the molecular formula C36H49NO5 and a molecular weight of 575.79 g/mol. Its IUPAC name is (1S)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-[6-(4-phenylbutoxy)hexyl]amino]ethanol.

Molecular Properties

• Compound Name: (1S)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-[6-(4-phenylbutoxy)hexyl]amino]ethanol
• PubChem CID: 10188310
• Molecular Formula: C36H49NO5
• Molecular Weight: 575.79 g/mol
• Exact Mass: 575.36
• IUPAC Name: (1S)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-[6-(4-phenylbutoxy)hexyl]amino]ethanol
• SMILES: CC1(C)OCc2cc([C@H](O)CN(CCCCCCOCCCCc3ccccc3)[C@@H](CO)c3ccccc3)ccc2O1
• InChI: InChI=1S/C36H49NO5/c1-36(2)41-28-32-25-31(20-21-35(32)42-36)34(39)26-37(33(27-38)30-18-9-6-10-19-30)22-12-3-4-13-23-40-24-14-11-17-29-15-7-5-8-16-29/h5-10,15-16,18-21,25,33-34,38-39H,3-4,11-14,17,22-24,26-28H2,1-2H3/t33-,34+/m0/s1
• InChIKey: XQXZRWYCBGQGNT-SZAHLOSFSA-N
• XLogP: 7.00
• TPSA: 71.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.79
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-[6-(4-phenylbutoxy)hexyl]amino]ethanol?

The IUPAC name of (1S)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-[6-(4-phenylbutoxy)hexyl]amino]ethanol (CID 10188310) is (1S)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-[6-(4-phenylbutoxy)hexyl]amino]ethanol.

What is the SMILES notation for (1S)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-[6-(4-phenylbutoxy)hexyl]amino]ethanol?

The canonical SMILES for (1S)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-[6-(4-phenylbutoxy)hexyl]amino]ethanol is CC1(C)OCc2cc([C@H](O)CN(CCCCCCOCCCCc3ccccc3)[C@@H](CO)c3ccccc3)ccc2O1.

What is the InChIKey of (1S)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-[6-(4-phenylbutoxy)hexyl]amino]ethanol?

The InChIKey is XQXZRWYCBGQGNT-SZAHLOSFSA-N. The full InChI is InChI=1S/C36H49NO5/c1-36(2)41-28-32-25-31(20-21-35(32)42-36)34(39)26-37(33(27-38)30-18-9-6-10-19-30)22-12-3-4-13-23-40-24-14-11-17-29-15-7-5-8-16-29/h5-10,15-16,18-21,25,33-34,38-39H,3-4,11-14,17,22-24,26-28H2,1-2H3/t33-,34+/m0/s1.

What are the key properties of (1S)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-[6-(4-phenylbutoxy)hexyl]amino]ethanol?

(1S)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-[6-(4-phenylbutoxy)hexyl]amino]ethanol has a molecular weight of 575.79 g/mol, XLogP of 7.00, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]-[6-(4-phenylbutoxy)hexyl]amino]ethanol is sourced from PubChem (CID 10188310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).