methyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)-4-nitrophenoxy]oxane-2-carboxylate

C34H61NO11Si3 — CID 68981255

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)-4-nitrophenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2C2OCCO2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H61NO11Si3/c1-32(2,3)47(11,12)44-25-26(45-48(13,14)33(4,5)6)28(46-49(15,16)34(7,8)9)31(43-27(25)29(36)39-10)42-24-18-17-22(35(37)38)21-23(24)30-40-19-20-41-30/h17-18,21,25-28,30-31H,19-20H2,1-16H3/t25-,26+,27+,28-,31-/m1/s1
InChIKeyMZNJXSQISDGIIR-ITKRTVBJSA-N
MW744.12 g/mol
LogP8.09
Rot. Bonds11

About methyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)-4-nitrophenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)-4-nitrophenoxy]oxane-2-carboxylate (PubChem CID 68981255) has the molecular formula C34H61NO11Si3 and a molecular weight of 744.12 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)-4-nitrophenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)-4-nitrophenoxy]oxane-2-carboxylate
PubChem CID68981255
Molecular FormulaC34H61NO11Si3
Molecular Weight744.12 g/mol
Exact Mass743.36
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)-4-nitrophenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2C2OCCO2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H61NO11Si3/c1-32(2,3)47(11,12)44-25-26(45-48(13,14)33(4,5)6)28(46-49(15,16)34(7,8)9)31(43-27(25)29(36)39-10)42-24-18-17-22(35(37)38)21-23(24)30-40-19-20-41-30/h17-18,21,25-28,30-31H,19-20H2,1-16H3/t25-,26+,27+,28-,31-/m1/s1
InChIKeyMZNJXSQISDGIIR-ITKRTVBJSA-N
XLogP8.09
TPSA134.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.12
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)-4-nitrophenoxy]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)-4-nitrophenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)-4-nitrophenoxy]oxane-2-carboxylate (CID 68981255) is methyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)-4-nitrophenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)-4-nitrophenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)-4-nitrophenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2C2OCCO2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)-4-nitrophenoxy]oxane-2-carboxylate?
The InChIKey is MZNJXSQISDGIIR-ITKRTVBJSA-N. The full InChI is InChI=1S/C34H61NO11Si3/c1-32(2,3)47(11,12)44-25-26(45-48(13,14)33(4,5)6)28(46-49(15,16)34(7,8)9)31(43-27(25)29(36)39-10)42-24-18-17-22(35(37)38)21-23(24)30-40-19-20-41-30/h17-18,21,25-28,30-31H,19-20H2,1-16H3/t25-,26+,27+,28-,31-/m1/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)-4-nitrophenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)-4-nitrophenoxy]oxane-2-carboxylate has a molecular weight of 744.12 g/mol, XLogP of 8.09, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)-4-nitrophenoxy]oxane-2-carboxylate is sourced from PubChem (CID 68981255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).