(3R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-nitrophenyl)oxane-2,3-diol

C17H27NO6Si — CID 100995947

IUPAC(3R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-nitrophenyl)oxane-2,3-diol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](c2ccc([N+](=O)[O-])cc2)OC(O)[C@@H]1O
InChIInChI=1S/C17H27NO6Si/c1-17(2,3)25(4,5)24-14-10-13(23-16(20)15(14)19)11-6-8-12(9-7-11)18(21)22/h6-9,13-16,19-20H,10H2,1-5H3/t13-,14-,15+,16?/m0/s1
InChIKeyIGKJWUAAUZLLRK-LSVZVQIISA-N
MW369.49 g/mol
LogP3.13
Rot. Bonds4

About (3R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-nitrophenyl)oxane-2,3-diol

(3R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-nitrophenyl)oxane-2,3-diol (PubChem CID 100995947) has the molecular formula C17H27NO6Si and a molecular weight of 369.49 g/mol. Its IUPAC name is (3R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-nitrophenyl)oxane-2,3-diol.

Molecular Properties

Compound Name(3R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-nitrophenyl)oxane-2,3-diol
PubChem CID100995947
Molecular FormulaC17H27NO6Si
Molecular Weight369.49 g/mol
Exact Mass369.16
IUPAC Name(3R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-nitrophenyl)oxane-2,3-diol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](c2ccc([N+](=O)[O-])cc2)OC(O)[C@@H]1O
InChIInChI=1S/C17H27NO6Si/c1-17(2,3)25(4,5)24-14-10-13(23-16(20)15(14)19)11-6-8-12(9-7-11)18(21)22/h6-9,13-16,19-20H,10H2,1-5H3/t13-,14-,15+,16?/m0/s1
InChIKeyIGKJWUAAUZLLRK-LSVZVQIISA-N
XLogP3.13
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.13
H-Bond Donors ≤ 52
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'}

Analyze (3R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-nitrophenyl)oxane-2,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methanol
CID 163718738
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
(2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol
CID 54150328
tert-butyl 5-(4-nitrophenyl)-2,2-dioxooxathiazolidine-3-carboxylate
CID 175955140
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
[(3aS,4R,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] 4-nitrobenzoate
CID 11027639
[(2R,5R)-2,5-bis(4-nitrophenyl)-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-3a-yl]-tert-butyl-diphenylsilane
CID 11753648
trans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol
CID 124512974
(6S)-4-tert-butyl-6-(4-nitrophenyl)morpholin-3-one
CID 67351700
1-[(2R,3S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-yl]ethanone
CID 24987776
(E)-N-[tert-butyl(dimethyl)silyl]oxy-1-(4-nitrophenyl)ethanimine
CID 15311369

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-nitrophenyl)oxane-2,3-diol?
The IUPAC name of (3R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-nitrophenyl)oxane-2,3-diol (CID 100995947) is (3R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-nitrophenyl)oxane-2,3-diol.
What is the SMILES notation for (3R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-nitrophenyl)oxane-2,3-diol?
The canonical SMILES for (3R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-nitrophenyl)oxane-2,3-diol is CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](c2ccc([N+](=O)[O-])cc2)OC(O)[C@@H]1O.
What is the InChIKey of (3R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-nitrophenyl)oxane-2,3-diol?
The InChIKey is IGKJWUAAUZLLRK-LSVZVQIISA-N. The full InChI is InChI=1S/C17H27NO6Si/c1-17(2,3)25(4,5)24-14-10-13(23-16(20)15(14)19)11-6-8-12(9-7-11)18(21)22/h6-9,13-16,19-20H,10H2,1-5H3/t13-,14-,15+,16?/m0/s1.
What are the key properties of (3R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-nitrophenyl)oxane-2,3-diol?
(3R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-nitrophenyl)oxane-2,3-diol has a molecular weight of 369.49 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-nitrophenyl)oxane-2,3-diol is sourced from PubChem (CID 100995947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).