[1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl] (4-nitrophenyl) carbonate

C31H53NO8Si — CID 154314251

IUPAC[1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl] (4-nitrophenyl) carbonate
SMILESCC(C)(C)[Si](C)(C)OCCC(CCCCCCCCCCOC1CCCCO1)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H53NO8Si/c1-31(2,3)41(4,5)38-25-22-27(39-30(33)40-28-20-18-26(19-21-28)32(34)35)16-12-10-8-6-7-9-11-14-23-36-29-17-13-15-24-37-29/h18-21,27,29H,6-17,22-25H2,1-5H3
InChIKeyLDIPVJFMTPHIIO-UHFFFAOYSA-N
MW595.85 g/mol
LogP8.94
Rot. Bonds19

About [1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl] (4-nitrophenyl) carbonate

[1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl] (4-nitrophenyl) carbonate (PubChem CID 154314251) has the molecular formula C31H53NO8Si and a molecular weight of 595.85 g/mol. Its IUPAC name is [1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl] (4-nitrophenyl) carbonate
PubChem CID154314251
Molecular FormulaC31H53NO8Si
Molecular Weight595.85 g/mol
Exact Mass595.35
IUPAC Name[1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl] (4-nitrophenyl) carbonate
SMILESCC(C)(C)[Si](C)(C)OCCC(CCCCCCCCCCOC1CCCCO1)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H53NO8Si/c1-31(2,3)41(4,5)38-25-22-27(39-30(33)40-28-20-18-26(19-21-28)32(34)35)16-12-10-8-6-7-9-11-14-23-36-29-17-13-15-24-37-29/h18-21,27,29H,6-17,22-25H2,1-5H3
InChIKeyLDIPVJFMTPHIIO-UHFFFAOYSA-N
XLogP8.94
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.85
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl]-4-nitrophenyl] hydrogen carbonate
CID 154494404
2-[4-(4-nitrophenoxy)butoxy]oxane
CID 86179087
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
10-(4-nitrophenoxy)carbonyloxy-2-octylhexadecanoic acid
CID 172728167
[4-[6-(oxan-2-yloxy)hexoxy]phenyl] 4-[6-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066827
butyl 4-(4-nitrophenoxy)carbonyloxydodecanoate
CID 164737802
(4-nitrophenoxy)-[2-(oxan-2-yloxy)hexadecoxy]-dioxidophosphanium
CID 136794641
[1-cyclohexyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] (4-nitrophenyl) carbonate
CID 59411479
[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl] (4-nitrophenyl) carbonate
CID 54541945
[1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] hydrogen carbonate
CID 118168910
(2R)-2-(4-nitrophenoxy)oxane
CID 101172898

Frequently Asked Questions

What is the IUPAC name of [1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl] (4-nitrophenyl) carbonate?
The IUPAC name of [1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl] (4-nitrophenyl) carbonate (CID 154314251) is [1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl] (4-nitrophenyl) carbonate?
The canonical SMILES for [1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl] (4-nitrophenyl) carbonate is CC(C)(C)[Si](C)(C)OCCC(CCCCCCCCCCOC1CCCCO1)OC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl] (4-nitrophenyl) carbonate?
The InChIKey is LDIPVJFMTPHIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53NO8Si/c1-31(2,3)41(4,5)38-25-22-27(39-30(33)40-28-20-18-26(19-21-28)32(34)35)16-12-10-8-6-7-9-11-14-23-36-29-17-13-15-24-37-29/h18-21,27,29H,6-17,22-25H2,1-5H3.
What are the key properties of [1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl] (4-nitrophenyl) carbonate?
[1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl] (4-nitrophenyl) carbonate has a molecular weight of 595.85 g/mol, XLogP of 8.94, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 154314251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).