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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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).