tert-butyl-[[2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methoxy]-dimethylsilane

C18H29NO6Si — CID 12987110

IUPACtert-butyl-[[2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methoxy]-dimethylsilane
SMILESCOc1ccc(C2OCC(CO[Si](C)(C)C(C)(C)C)([N+](=O)[O-])CO2)cc1
InChIInChI=1S/C18H29NO6Si/c1-17(2,3)26(5,6)25-13-18(19(20)21)11-23-16(24-12-18)14-7-9-15(22-4)10-8-14/h7-10,16H,11-13H2,1-6H3
InChIKeyROXXOZFXALVYPO-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.78
Rot. Bonds6

About tert-butyl-[[2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methoxy]-dimethylsilane

tert-butyl-[[2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methoxy]-dimethylsilane (PubChem CID 12987110) has the molecular formula C18H29NO6Si and a molecular weight of 383.52 g/mol. Its IUPAC name is tert-butyl-[[2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methoxy]-dimethylsilane
PubChem CID12987110
Molecular FormulaC18H29NO6Si
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Nametert-butyl-[[2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methoxy]-dimethylsilane
SMILESCOc1ccc(C2OCC(CO[Si](C)(C)C(C)(C)C)([N+](=O)[O-])CO2)cc1
InChIInChI=1S/C18H29NO6Si/c1-17(2,3)26(5,6)25-13-18(19(20)21)11-23-16(24-12-18)14-7-9-15(22-4)10-8-14/h7-10,16H,11-13H2,1-6H3
InChIKeyROXXOZFXALVYPO-UHFFFAOYSA-N
XLogP3.78
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-(4-Methoxyphenyl)-5-methyl-5-nitro-1,3-dioxane
CID 221994
5-Ethyl-2-(4-methoxyphenyl)-5-nitro-1,3-dioxane
CID 222002
2-(2-Methoxyphenyl)-5-methyl-5-nitro-1,3-dioxane
CID 239897
[(2R,3S,4S)-2-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4-methylhexan-3-yl]oxy-tri(propan-2-yl)silane
CID 11179075
2-[[(2R,4S,5R)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxan-5-yl]oxy]ethynyl-trimethylsilane
CID 12104788
2-[[(2R,4S,5R)-4-but-3-enyl-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]oxy]ethynyl-trimethylsilane
CID 23247717
tert-butyl-[(3R,4R,6S)-6-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4-methylhept-1-en-3-yl]oxy-dimethylsilane
CID 24884891
[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane
CID 102427780
tert-butyl-[(E)-3-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylprop-2-enoxy]-dimethylsilane
CID 134841498
tert-butyl-[(2R)-4-[(2R,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylbutoxy]-dimethylsilane
CID 134866000
[(2R,3S,4S)-2-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4-methylhex-5-en-3-yl]oxy-tri(propan-2-yl)silane
CID 134878756
tert-butyl-[[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methoxy]-dimethylsilane
CID 134879043

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methoxy]-dimethylsilane (CID 12987110) is tert-butyl-[[2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methoxy]-dimethylsilane is COc1ccc(C2OCC(CO[Si](C)(C)C(C)(C)C)([N+](=O)[O-])CO2)cc1.
What is the InChIKey of tert-butyl-[[2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methoxy]-dimethylsilane?
The InChIKey is ROXXOZFXALVYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO6Si/c1-17(2,3)26(5,6)25-13-18(19(20)21)11-23-16(24-12-18)14-7-9-15(22-4)10-8-14/h7-10,16H,11-13H2,1-6H3.
What are the key properties of tert-butyl-[[2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methoxy]-dimethylsilane?
tert-butyl-[[2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methoxy]-dimethylsilane has a molecular weight of 383.52 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 12987110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).