5-[[2-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]selanylmethyl]oxolan-2-one

C32H33NO6Se — CID 102070167

IUPAC5-[[2-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]selanylmethyl]oxolan-2-one
SMILESO=C1CCC(C[Se]c2ccccc2CN2[C@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@@H]3O[C@H](c4ccccc4)OC[C@@H]32)O1
InChIInChI=1S/C32H33NO6Se/c34-28-16-15-24(37-28)20-40-27-14-8-7-13-23(27)17-33-25-18-35-31(21-9-3-1-4-10-21)38-29(25)30-26(33)19-36-32(39-30)22-11-5-2-6-12-22/h1-14,24-26,29-32H,15-20H2/t24?,25-,26-,29+,30+,31+,32+/m0/s1
InChIKeyOEBOUSHCIZVSNK-WEIMNQPASA-N
MW606.58 g/mol
LogP3.92
Rot. Bonds7

About 5-[[2-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]selanylmethyl]oxolan-2-one

5-[[2-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]selanylmethyl]oxolan-2-one (PubChem CID 102070167) has the molecular formula C32H33NO6Se and a molecular weight of 606.58 g/mol. Its IUPAC name is 5-[[2-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]selanylmethyl]oxolan-2-one.

Molecular Properties

Compound Name5-[[2-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]selanylmethyl]oxolan-2-one
PubChem CID102070167
Molecular FormulaC32H33NO6Se
Molecular Weight606.58 g/mol
Exact Mass607.15
IUPAC Name5-[[2-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]selanylmethyl]oxolan-2-one
SMILESO=C1CCC(C[Se]c2ccccc2CN2[C@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@@H]3O[C@H](c4ccccc4)OC[C@@H]32)O1
InChIInChI=1S/C32H33NO6Se/c34-28-16-15-24(37-28)20-40-27-14-8-7-13-23(27)17-33-25-18-35-31(21-9-3-1-4-10-21)38-29(25)30-26(33)19-36-32(39-30)22-11-5-2-6-12-22/h1-14,24-26,29-32H,15-20H2/t24?,25-,26-,29+,30+,31+,32+/m0/s1
InChIKeyOEBOUSHCIZVSNK-WEIMNQPASA-N
XLogP3.92
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.58
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[2-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]selanylmethyl]oxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]selanylmethyl]oxolan-2-one?
The IUPAC name of 5-[[2-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]selanylmethyl]oxolan-2-one (CID 102070167) is 5-[[2-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]selanylmethyl]oxolan-2-one.
What is the SMILES notation for 5-[[2-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]selanylmethyl]oxolan-2-one?
The canonical SMILES for 5-[[2-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]selanylmethyl]oxolan-2-one is O=C1CCC(C[Se]c2ccccc2CN2[C@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@@H]3O[C@H](c4ccccc4)OC[C@@H]32)O1.
What is the InChIKey of 5-[[2-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]selanylmethyl]oxolan-2-one?
The InChIKey is OEBOUSHCIZVSNK-WEIMNQPASA-N. The full InChI is InChI=1S/C32H33NO6Se/c34-28-16-15-24(37-28)20-40-27-14-8-7-13-23(27)17-33-25-18-35-31(21-9-3-1-4-10-21)38-29(25)30-26(33)19-36-32(39-30)22-11-5-2-6-12-22/h1-14,24-26,29-32H,15-20H2/t24?,25-,26-,29+,30+,31+,32+/m0/s1.
What are the key properties of 5-[[2-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]selanylmethyl]oxolan-2-one?
5-[[2-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]selanylmethyl]oxolan-2-one has a molecular weight of 606.58 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]selanylmethyl]oxolan-2-one is sourced from PubChem (CID 102070167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).