(1R)-2-[2-[(3R)-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol

C30H34ClNO6 — CID 69355683

About (1R)-2-[2-[(3R)-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol

(1R)-2-[2-[(3R)-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol (PubChem CID 69355683) has the molecular formula C30H34ClNO6 and a molecular weight of 540.06 g/mol. Its IUPAC name is (1R)-2-[2-[(3R)-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol.

Molecular Properties

• Compound Name: (1R)-2-[2-[(3R)-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
• PubChem CID: 69355683
• Molecular Formula: C30H34ClNO6
• Molecular Weight: 540.06 g/mol
• Exact Mass: 539.21
• IUPAC Name: (1R)-2-[2-[(3R)-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
• SMILES: CC1(C)OCc2cc([C@@H](O)CNCCc3ccc4c(c3)O[C@H](COCc3ccc(Cl)cc3)CO4)ccc2O1
• InChI: InChI=1S/C30H34ClNO6/c1-30(2)36-17-23-14-22(6-10-27(23)38-30)26(33)15-32-12-11-20-5-9-28-29(13-20)37-25(19-35-28)18-34-16-21-3-7-24(31)8-4-21/h3-10,13-14,25-26,32-33H,11-12,15-19H2,1-2H3/t25-,26+/m1/s1
• InChIKey: MBXXSWXRIQJAKB-FTJBHMTQSA-N
• XLogP: 5.21
• TPSA: 78.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.06
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[2-[(3R)-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?

The IUPAC name of (1R)-2-[2-[(3R)-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol (CID 69355683) is (1R)-2-[2-[(3R)-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol.

What is the SMILES notation for (1R)-2-[2-[(3R)-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?

The canonical SMILES for (1R)-2-[2-[(3R)-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol is CC1(C)OCc2cc([C@@H](O)CNCCc3ccc4c(c3)O[C@H](COCc3ccc(Cl)cc3)CO4)ccc2O1.

What is the InChIKey of (1R)-2-[2-[(3R)-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?

The InChIKey is MBXXSWXRIQJAKB-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H34ClNO6/c1-30(2)36-17-23-14-22(6-10-27(23)38-30)26(33)15-32-12-11-20-5-9-28-29(13-20)37-25(19-35-28)18-34-16-21-3-7-24(31)8-4-21/h3-10,13-14,25-26,32-33H,11-12,15-19H2,1-2H3/t25-,26+/m1/s1.

What are the key properties of (1R)-2-[2-[(3R)-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?

(1R)-2-[2-[(3R)-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol has a molecular weight of 540.06 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-[2-[(3R)-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol is sourced from PubChem (CID 69355683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).