1-(3-bromopropyl)-4-methyl-2,6-dioxabicyclo[2.2.2]octane;4-methyl-1-[3-[(2-phenyl-1,3-dioxan-5-yl)oxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane;2-phenyl-1,3-dioxan-5-ol

C39H55BrO11 — CID 159449288

IUPAC1-(3-bromopropyl)-4-methyl-2,6-dioxabicyclo[2.2.2]octane;4-methyl-1-[3-[(2-phenyl-1,3-dioxan-5-yl)oxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane;2-phenyl-1,3-dioxan-5-ol
SMILESCC12CCC(CCCBr)(OC1)OC2.CC12COC(CCCOC3COC(c4ccccc4)OC3)(OC1)OC2.OC1COC(c2ccccc2)OC1
InChIInChI=1S/C19H26O6.C10H17BrO2.C10H12O3/c1-18-12-23-19(24-13-18,25-14-18)8-5-9-20-16-10-21-17(22-11-16)15-6-3-2-4-7-15;1-9-4-5-10(12-7-9,13-8-9)3-2-6-11;11-9-6-12-10(13-7-9)8-4-2-1-3-5-8/h2-4,6-7,16-17H,5,8-14H2,1H3;2-8H2,1H3;1-5,9-11H,6-7H2
InChIKeyLTDVBYQTYVIIFC-UHFFFAOYSA-N
MW779.76 g/mol
LogP6.43
Rot. Bonds10

About 1-(3-bromopropyl)-4-methyl-2,6-dioxabicyclo[2.2.2]octane;4-methyl-1-[3-[(2-phenyl-1,3-dioxan-5-yl)oxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane;2-phenyl-1,3-dioxan-5-ol

1-(3-bromopropyl)-4-methyl-2,6-dioxabicyclo[2.2.2]octane;4-methyl-1-[3-[(2-phenyl-1,3-dioxan-5-yl)oxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane;2-phenyl-1,3-dioxan-5-ol (PubChem CID 159449288) has the molecular formula C39H55BrO11 and a molecular weight of 779.76 g/mol. Its IUPAC name is 1-(3-bromopropyl)-4-methyl-2,6-dioxabicyclo[2.2.2]octane;4-methyl-1-[3-[(2-phenyl-1,3-dioxan-5-yl)oxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane;2-phenyl-1,3-dioxan-5-ol.

Molecular Properties

Compound Name1-(3-bromopropyl)-4-methyl-2,6-dioxabicyclo[2.2.2]octane;4-methyl-1-[3-[(2-phenyl-1,3-dioxan-5-yl)oxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane;2-phenyl-1,3-dioxan-5-ol
PubChem CID159449288
Molecular FormulaC39H55BrO11
Molecular Weight779.76 g/mol
Exact Mass778.29
IUPAC Name1-(3-bromopropyl)-4-methyl-2,6-dioxabicyclo[2.2.2]octane;4-methyl-1-[3-[(2-phenyl-1,3-dioxan-5-yl)oxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane;2-phenyl-1,3-dioxan-5-ol
SMILESCC12CCC(CCCBr)(OC1)OC2.CC12COC(CCCOC3COC(c4ccccc4)OC3)(OC1)OC2.OC1COC(c2ccccc2)OC1
InChIInChI=1S/C19H26O6.C10H17BrO2.C10H12O3/c1-18-12-23-19(24-13-18,25-14-18)8-5-9-20-16-10-21-17(22-11-16)15-6-3-2-4-7-15;1-9-4-5-10(12-7-9,13-8-9)3-2-6-11;11-9-6-12-10(13-7-9)8-4-2-1-3-5-8/h2-4,6-7,16-17H,5,8-14H2,1H3;2-8H2,1H3;1-5,9-11H,6-7H2
InChIKeyLTDVBYQTYVIIFC-UHFFFAOYSA-N
XLogP6.43
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.76
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-(3-bromopropyl)-4-methyl-2,6-dioxabicyclo[2.2.2]octane;4-methyl-1-[3-[(2-phenyl-1,3-dioxan-5-yl)oxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane;2-phenyl-1,3-dioxan-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-4-methyl-2,6-dioxabicyclo[2.2.2]octane;4-methyl-1-[3-[(2-phenyl-1,3-dioxan-5-yl)oxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane;2-phenyl-1,3-dioxan-5-ol?
The IUPAC name of 1-(3-bromopropyl)-4-methyl-2,6-dioxabicyclo[2.2.2]octane;4-methyl-1-[3-[(2-phenyl-1,3-dioxan-5-yl)oxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane;2-phenyl-1,3-dioxan-5-ol (CID 159449288) is 1-(3-bromopropyl)-4-methyl-2,6-dioxabicyclo[2.2.2]octane;4-methyl-1-[3-[(2-phenyl-1,3-dioxan-5-yl)oxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane;2-phenyl-1,3-dioxan-5-ol.
What is the SMILES notation for 1-(3-bromopropyl)-4-methyl-2,6-dioxabicyclo[2.2.2]octane;4-methyl-1-[3-[(2-phenyl-1,3-dioxan-5-yl)oxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane;2-phenyl-1,3-dioxan-5-ol?
The canonical SMILES for 1-(3-bromopropyl)-4-methyl-2,6-dioxabicyclo[2.2.2]octane;4-methyl-1-[3-[(2-phenyl-1,3-dioxan-5-yl)oxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane;2-phenyl-1,3-dioxan-5-ol is CC12CCC(CCCBr)(OC1)OC2.CC12COC(CCCOC3COC(c4ccccc4)OC3)(OC1)OC2.OC1COC(c2ccccc2)OC1.
What is the InChIKey of 1-(3-bromopropyl)-4-methyl-2,6-dioxabicyclo[2.2.2]octane;4-methyl-1-[3-[(2-phenyl-1,3-dioxan-5-yl)oxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane;2-phenyl-1,3-dioxan-5-ol?
The InChIKey is LTDVBYQTYVIIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6.C10H17BrO2.C10H12O3/c1-18-12-23-19(24-13-18,25-14-18)8-5-9-20-16-10-21-17(22-11-16)15-6-3-2-4-7-15;1-9-4-5-10(12-7-9,13-8-9)3-2-6-11;11-9-6-12-10(13-7-9)8-4-2-1-3-5-8/h2-4,6-7,16-17H,5,8-14H2,1H3;2-8H2,1H3;1-5,9-11H,6-7H2.
What are the key properties of 1-(3-bromopropyl)-4-methyl-2,6-dioxabicyclo[2.2.2]octane;4-methyl-1-[3-[(2-phenyl-1,3-dioxan-5-yl)oxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane;2-phenyl-1,3-dioxan-5-ol?
1-(3-bromopropyl)-4-methyl-2,6-dioxabicyclo[2.2.2]octane;4-methyl-1-[3-[(2-phenyl-1,3-dioxan-5-yl)oxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane;2-phenyl-1,3-dioxan-5-ol has a molecular weight of 779.76 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-4-methyl-2,6-dioxabicyclo[2.2.2]octane;4-methyl-1-[3-[(2-phenyl-1,3-dioxan-5-yl)oxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane;2-phenyl-1,3-dioxan-5-ol is sourced from PubChem (CID 159449288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).