(6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-nitroheptan-2-one

C13H27NO4Si — CID 11833115

IUPAC(6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-nitroheptan-2-one
SMILESCC(=O)CCC([C@H](C)O[Si](C)(C)C(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C13H27NO4Si/c1-10(15)8-9-12(14(16)17)11(2)18-19(6,7)13(3,4)5/h11-12H,8-9H2,1-7H3/t11-,12?/m0/s1
InChIKeyZZSJWTSPAMOMNC-PXYINDEMSA-N
MW289.45 g/mol
LogP3.41
Rot. Bonds7

About (6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-nitroheptan-2-one

(6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-nitroheptan-2-one (PubChem CID 11833115) has the molecular formula C13H27NO4Si and a molecular weight of 289.45 g/mol. Its IUPAC name is (6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-nitroheptan-2-one.

Molecular Properties

Compound Name(6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-nitroheptan-2-one
PubChem CID11833115
Molecular FormulaC13H27NO4Si
Molecular Weight289.45 g/mol
Exact Mass289.17
IUPAC Name(6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-nitroheptan-2-one
SMILESCC(=O)CCC([C@H](C)O[Si](C)(C)C(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C13H27NO4Si/c1-10(15)8-9-12(14(16)17)11(2)18-19(6,7)13(3,4)5/h11-12H,8-9H2,1-7H3/t11-,12?/m0/s1
InChIKeyZZSJWTSPAMOMNC-PXYINDEMSA-N
XLogP3.41
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
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

(5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxynonan-2-one
CID 135037790
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methylheptan-2-one
CID 11043924
4-[tert-butyl(dimethyl)silyl]oxyheptane-2,6-dione
CID 123783100
tert-butyl-dimethyl-[(E,2S)-4-nitropent-3-en-2-yl]oxysilane
CID 102418289
(2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]undecan-6-one
CID 10598768
tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutanoate
CID 24741474
(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-ol
CID 11514635
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-ethoxybutanoic acid
CID 87165682
S-ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanethioate
CID 10850104
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxypentan-2-one
CID 10633359
methyl (2R,3S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 10879449
[6-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-yl] acetate
CID 11580562

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-nitroheptan-2-one?
The IUPAC name of (6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-nitroheptan-2-one (CID 11833115) is (6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-nitroheptan-2-one.
What is the SMILES notation for (6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-nitroheptan-2-one?
The canonical SMILES for (6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-nitroheptan-2-one is CC(=O)CCC([C@H](C)O[Si](C)(C)C(C)(C)C)[N+](=O)[O-].
What is the InChIKey of (6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-nitroheptan-2-one?
The InChIKey is ZZSJWTSPAMOMNC-PXYINDEMSA-N. The full InChI is InChI=1S/C13H27NO4Si/c1-10(15)8-9-12(14(16)17)11(2)18-19(6,7)13(3,4)5/h11-12H,8-9H2,1-7H3/t11-,12?/m0/s1.
What are the key properties of (6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-nitroheptan-2-one?
(6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-nitroheptan-2-one has a molecular weight of 289.45 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-nitroheptan-2-one is sourced from PubChem (CID 11833115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).