(1R,2R,4R,7S,9S,12R)-8-[[2-[(2S,3R)-2-ethyloxolan-3-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane

C33H37NO5Se — CID 102070168

IUPAC(1R,2R,4R,7S,9S,12R)-8-[[2-[(2S,3R)-2-ethyloxolan-3-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
SMILESCC[C@@H]1OCC[C@H]1[Se]c1ccccc1CN1[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2O[C@H](c3ccccc3)OC[C@@H]21
InChIInChI=1S/C33H37NO5Se/c1-2-27-29(17-18-35-27)40-28-16-10-9-15-24(28)19-34-25-20-36-32(22-11-5-3-6-12-22)38-30(25)31-26(34)21-37-33(39-31)23-13-7-4-8-14-23/h3-16,25-27,29-33H,2,17-21H2,1H3/t25-,26-,27-,29+,30+,31+,32+,33+/m0/s1
InChIKeySPWNVQRZHVQGCL-XEOMZHTJSA-N
MW606.62 g/mol
LogP4.78
Rot. Bonds7

About (1R,2R,4R,7S,9S,12R)-8-[[2-[(2S,3R)-2-ethyloxolan-3-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane

(1R,2R,4R,7S,9S,12R)-8-[[2-[(2S,3R)-2-ethyloxolan-3-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane (PubChem CID 102070168) has the molecular formula C33H37NO5Se and a molecular weight of 606.62 g/mol. Its IUPAC name is (1R,2R,4R,7S,9S,12R)-8-[[2-[(2S,3R)-2-ethyloxolan-3-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane.

Molecular Properties

Compound Name(1R,2R,4R,7S,9S,12R)-8-[[2-[(2S,3R)-2-ethyloxolan-3-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
PubChem CID102070168
Molecular FormulaC33H37NO5Se
Molecular Weight606.62 g/mol
Exact Mass607.18
IUPAC Name(1R,2R,4R,7S,9S,12R)-8-[[2-[(2S,3R)-2-ethyloxolan-3-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
SMILESCC[C@@H]1OCC[C@H]1[Se]c1ccccc1CN1[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2O[C@H](c3ccccc3)OC[C@@H]21
InChIInChI=1S/C33H37NO5Se/c1-2-27-29(17-18-35-27)40-28-16-10-9-15-24(28)19-34-25-20-36-32(22-11-5-3-6-12-22)38-30(25)31-26(34)21-37-33(39-31)23-13-7-4-8-14-23/h3-16,25-27,29-33H,2,17-21H2,1H3/t25-,26-,27-,29+,30+,31+,32+,33+/m0/s1
InChIKeySPWNVQRZHVQGCL-XEOMZHTJSA-N
XLogP4.78
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.62
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,4R,7S,9S,12R)-8-[[2-[(2S,3R)-2-ethyloxolan-3-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane with MolForge

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Related Compounds

(1R,2R,4R,7S,9S,12R)-8-[[2-[(1R,2R)-2-methoxycyclopentyl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
CID 102070162
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
(1R,2R,4R,7S,9S,12R)-8-[[2-[(4R,5S)-5-methoxyoctan-4-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
CID 102070160
(1R,2R,7S,9S)-8-benzyl-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
CID 11038287
(2S,6S)-4-ethyl-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 134171336
(4R,4aR,6R,8aS)-6-phenyl-4-[(4R)-2-phenyl-1,3-dioxolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 23252784
(2R,4aR,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 143765691
(4S,5R)-4-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 90322628
(4S,5S)-4-[(4S,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 176837277
(5R)-4-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 22309099
(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 102461331
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,7S,9S,12R)-8-[[2-[(2S,3R)-2-ethyloxolan-3-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
The IUPAC name of (1R,2R,4R,7S,9S,12R)-8-[[2-[(2S,3R)-2-ethyloxolan-3-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane (CID 102070168) is (1R,2R,4R,7S,9S,12R)-8-[[2-[(2S,3R)-2-ethyloxolan-3-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane.
What is the SMILES notation for (1R,2R,4R,7S,9S,12R)-8-[[2-[(2S,3R)-2-ethyloxolan-3-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
The canonical SMILES for (1R,2R,4R,7S,9S,12R)-8-[[2-[(2S,3R)-2-ethyloxolan-3-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane is CC[C@@H]1OCC[C@H]1[Se]c1ccccc1CN1[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2O[C@H](c3ccccc3)OC[C@@H]21.
What is the InChIKey of (1R,2R,4R,7S,9S,12R)-8-[[2-[(2S,3R)-2-ethyloxolan-3-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
The InChIKey is SPWNVQRZHVQGCL-XEOMZHTJSA-N. The full InChI is InChI=1S/C33H37NO5Se/c1-2-27-29(17-18-35-27)40-28-16-10-9-15-24(28)19-34-25-20-36-32(22-11-5-3-6-12-22)38-30(25)31-26(34)21-37-33(39-31)23-13-7-4-8-14-23/h3-16,25-27,29-33H,2,17-21H2,1H3/t25-,26-,27-,29+,30+,31+,32+,33+/m0/s1.
What are the key properties of (1R,2R,4R,7S,9S,12R)-8-[[2-[(2S,3R)-2-ethyloxolan-3-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
(1R,2R,4R,7S,9S,12R)-8-[[2-[(2S,3R)-2-ethyloxolan-3-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane has a molecular weight of 606.62 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,7S,9S,12R)-8-[[2-[(2S,3R)-2-ethyloxolan-3-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane is sourced from PubChem (CID 102070168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).