[(2R,3S,4R,5S,6R)-2-[(E)-2-diethoxyphosphorylethenyl]-4,5-dimethyl-6-(4-nitrophenoxy)oxan-3-yl]oxy-trimethylsilane

C22H36NO8PSi — CID 174063684

IUPAC[(2R,3S,4R,5S,6R)-2-[(E)-2-diethoxyphosphorylethenyl]-4,5-dimethyl-6-(4-nitrophenoxy)oxan-3-yl]oxy-trimethylsilane
SMILESCCOP(=O)(/C=C/[C@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](C)[C@@H](C)[C@@H]1O[Si](C)(C)C)OCC
InChIInChI=1S/C22H36NO8PSi/c1-8-27-32(26,28-9-2)15-14-20-21(31-33(5,6)7)16(3)17(4)22(30-20)29-19-12-10-18(11-13-19)23(24)25/h10-17,20-22H,8-9H2,1-7H3/b15-14+/t16-,17+,20-,21+,22+/m1/s1
InChIKeyDGKPVNHYTDXBMZ-ATZSIONYSA-N
MW501.59 g/mol
LogP5.97
Rot. Bonds11

About [(2R,3S,4R,5S,6R)-2-[(E)-2-diethoxyphosphorylethenyl]-4,5-dimethyl-6-(4-nitrophenoxy)oxan-3-yl]oxy-trimethylsilane

[(2R,3S,4R,5S,6R)-2-[(E)-2-diethoxyphosphorylethenyl]-4,5-dimethyl-6-(4-nitrophenoxy)oxan-3-yl]oxy-trimethylsilane (PubChem CID 174063684) has the molecular formula C22H36NO8PSi and a molecular weight of 501.59 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-2-[(E)-2-diethoxyphosphorylethenyl]-4,5-dimethyl-6-(4-nitrophenoxy)oxan-3-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6R)-2-[(E)-2-diethoxyphosphorylethenyl]-4,5-dimethyl-6-(4-nitrophenoxy)oxan-3-yl]oxy-trimethylsilane
PubChem CID174063684
Molecular FormulaC22H36NO8PSi
Molecular Weight501.59 g/mol
Exact Mass501.19
IUPAC Name[(2R,3S,4R,5S,6R)-2-[(E)-2-diethoxyphosphorylethenyl]-4,5-dimethyl-6-(4-nitrophenoxy)oxan-3-yl]oxy-trimethylsilane
SMILESCCOP(=O)(/C=C/[C@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](C)[C@@H](C)[C@@H]1O[Si](C)(C)C)OCC
InChIInChI=1S/C22H36NO8PSi/c1-8-27-32(26,28-9-2)15-14-20-21(31-33(5,6)7)16(3)17(4)22(30-20)29-19-12-10-18(11-13-19)23(24)25/h10-17,20-22H,8-9H2,1-7H3/b15-14+/t16-,17+,20-,21+,22+/m1/s1
InChIKeyDGKPVNHYTDXBMZ-ATZSIONYSA-N
XLogP5.97
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[(2R,3S,4R,5S,6R)-4,5-dimethyl-6-(4-nitrophenoxy)-3-trimethylsilyloxyoxan-2-yl]methyl]propanedioate
CID 174063714
[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methoxy-methylphosphinic acid
CID 163608363
(2S)-2-methyl-3-(4-nitrophenoxy)oxirane
CID 87324919
[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methanol
CID 163718738
(E)-4-diethoxyphosphoryl-1-(4-nitrophenyl)but-3-en-1-ol
CID 14904827
(4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol
CID 166604487
[5-methyl-6-(4-nitrophenoxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 135024884
(2S,3R,4R,5S,6R)-4-(2-hydroxyethoxy)-2-methyl-6-(4-nitrophenoxy)oxane-3,5-diol
CID 20676547
[(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-(4-nitrophenoxy)oxan-2-yl]methanol
CID 70343859
N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-nitrophenyl)methanimine oxide
CID 10807370
diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;zinc
CID 135125865
3-methyl-2-(4-nitrophenoxy)-2-[[3-(4-nitrophenoxy)oxiran-2-yl]methyl]oxirane
CID 87874185

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6R)-2-[(E)-2-diethoxyphosphorylethenyl]-4,5-dimethyl-6-(4-nitrophenoxy)oxan-3-yl]oxy-trimethylsilane?
The IUPAC name of [(2R,3S,4R,5S,6R)-2-[(E)-2-diethoxyphosphorylethenyl]-4,5-dimethyl-6-(4-nitrophenoxy)oxan-3-yl]oxy-trimethylsilane (CID 174063684) is [(2R,3S,4R,5S,6R)-2-[(E)-2-diethoxyphosphorylethenyl]-4,5-dimethyl-6-(4-nitrophenoxy)oxan-3-yl]oxy-trimethylsilane.
What is the SMILES notation for [(2R,3S,4R,5S,6R)-2-[(E)-2-diethoxyphosphorylethenyl]-4,5-dimethyl-6-(4-nitrophenoxy)oxan-3-yl]oxy-trimethylsilane?
The canonical SMILES for [(2R,3S,4R,5S,6R)-2-[(E)-2-diethoxyphosphorylethenyl]-4,5-dimethyl-6-(4-nitrophenoxy)oxan-3-yl]oxy-trimethylsilane is CCOP(=O)(/C=C/[C@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](C)[C@@H](C)[C@@H]1O[Si](C)(C)C)OCC.
What is the InChIKey of [(2R,3S,4R,5S,6R)-2-[(E)-2-diethoxyphosphorylethenyl]-4,5-dimethyl-6-(4-nitrophenoxy)oxan-3-yl]oxy-trimethylsilane?
The InChIKey is DGKPVNHYTDXBMZ-ATZSIONYSA-N. The full InChI is InChI=1S/C22H36NO8PSi/c1-8-27-32(26,28-9-2)15-14-20-21(31-33(5,6)7)16(3)17(4)22(30-20)29-19-12-10-18(11-13-19)23(24)25/h10-17,20-22H,8-9H2,1-7H3/b15-14+/t16-,17+,20-,21+,22+/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6R)-2-[(E)-2-diethoxyphosphorylethenyl]-4,5-dimethyl-6-(4-nitrophenoxy)oxan-3-yl]oxy-trimethylsilane?
[(2R,3S,4R,5S,6R)-2-[(E)-2-diethoxyphosphorylethenyl]-4,5-dimethyl-6-(4-nitrophenoxy)oxan-3-yl]oxy-trimethylsilane has a molecular weight of 501.59 g/mol, XLogP of 5.97, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6R)-2-[(E)-2-diethoxyphosphorylethenyl]-4,5-dimethyl-6-(4-nitrophenoxy)oxan-3-yl]oxy-trimethylsilane is sourced from PubChem (CID 174063684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).