(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-ol

C12H27NO4Si — CID 11514635

IUPAC(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-ol
SMILESCCC[C@@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C12H27NO4Si/c1-7-8-11(14)10(13(15)16)9-17-18(5,6)12(2,3)4/h10-11,14H,7-9H2,1-6H3/t10-,11-/m1/s1
InChIKeyCXBHOLNBBDOSGH-GHMZBOCLSA-N
MW277.44 g/mol
LogP2.81
Rot. Bonds7

About (2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-ol

(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-ol (PubChem CID 11514635) has the molecular formula C12H27NO4Si and a molecular weight of 277.44 g/mol. Its IUPAC name is (2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-ol.

Molecular Properties

Compound Name(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-ol
PubChem CID11514635
Molecular FormulaC12H27NO4Si
Molecular Weight277.44 g/mol
Exact Mass277.17
IUPAC Name(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-ol
SMILESCCC[C@@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C12H27NO4Si/c1-7-8-11(14)10(13(15)16)9-17-18(5,6)12(2,3)4/h10-11,14H,7-9H2,1-6H3/t10-,11-/m1/s1
InChIKeyCXBHOLNBBDOSGH-GHMZBOCLSA-N
XLogP2.81
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[tert-butyl(dimethyl)silyl]oxypentan-2-ol
CID 10608878
5-nitrooctan-4-ol
CID 22274844
(2R,3R,4R,5R)-1,6-bis[[tert-butyl(dimethyl)silyl]oxy]hexane-2,3,4,5-tetrol
CID 11486689
(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-ol
CID 86606837
1-[tert-butyl(dimethyl)silyl]oxyhenicosan-2-ol
CID 168831338
(2R)-1-[tert-butyl(dimethyl)silyl]oxyundecan-2-ol
CID 11266641
1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-ol
CID 14336173
1-[tert-butyl(dimethyl)silyl]oxypropan-2-ol
CID 13175134
(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutan-2-one
CID 11672982
(2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methyloctan-3-one
CID 102064835
4-[tert-butyl(dimethyl)silyl]oxy-1-(5-methylpyrimidin-2-yl)-2-nitrobutan-1-ol
CID 131746747
1-[tert-butyl(dimethyl)silyl]oxy-4-[ethoxy(propyl)phosphoryl]oxybutan-2-ol
CID 57166590

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-ol?
The IUPAC name of (2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-ol (CID 11514635) is (2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-ol.
What is the SMILES notation for (2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-ol?
The canonical SMILES for (2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-ol is CCC[C@@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)[N+](=O)[O-].
What is the InChIKey of (2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-ol?
The InChIKey is CXBHOLNBBDOSGH-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H27NO4Si/c1-7-8-11(14)10(13(15)16)9-17-18(5,6)12(2,3)4/h10-11,14H,7-9H2,1-6H3/t10-,11-/m1/s1.
What are the key properties of (2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-ol?
(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-ol has a molecular weight of 277.44 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-ol is sourced from PubChem (CID 11514635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).