(2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol

C19H31NO8Si — CID 54150328

IUPAC(2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol
SMILESCO[C@H]1[C@@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H]1O
InChIInChI=1S/C19H31NO8Si/c1-19(2,3)29(5,6)26-11-14-15(21)17(25-4)16(22)18(28-14)27-13-9-7-12(8-10-13)20(23)24/h7-10,14-18,21-22H,11H2,1-6H3/t14-,15+,16-,17+,18-/m1/s1
InChIKeyOHGREQHOVPGNAG-MDMSPXHWSA-N
MW429.54 g/mol
LogP2.46
Rot. Bonds7

About (2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol

(2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol (PubChem CID 54150328) has the molecular formula C19H31NO8Si and a molecular weight of 429.54 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol
PubChem CID54150328
Molecular FormulaC19H31NO8Si
Molecular Weight429.54 g/mol
Exact Mass429.18
IUPAC Name(2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol
SMILESCO[C@H]1[C@@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H]1O
InChIInChI=1S/C19H31NO8Si/c1-19(2,3)29(5,6)26-11-14-15(21)17(25-4)16(22)18(28-14)27-13-9-7-12(8-10-13)20(23)24/h7-10,14-18,21-22H,11H2,1-6H3/t14-,15+,16-,17+,18-/m1/s1
InChIKeyOHGREQHOVPGNAG-MDMSPXHWSA-N
XLogP2.46
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol
CID 101046128
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-(4-nitrophenoxy)oxane-3,4-diol
CID 101026203
[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methanol
CID 163718738
[3,4-diacetyloxy-5-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 4138276
[(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-(4-nitrophenoxy)oxan-2-yl]methanol
CID 70343859
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101336196
[(2S,3R,4S,5S,6R)-5-acetamido-4-acetyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 125463258
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methoxy-methylphosphinic acid
CID 163608363
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101019265
sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
CID 101339304
(2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxyoxane-3,4,5-triol
CID 101001160

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol (CID 54150328) is (2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol is CO[C@H]1[C@@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol?
The InChIKey is OHGREQHOVPGNAG-MDMSPXHWSA-N. The full InChI is InChI=1S/C19H31NO8Si/c1-19(2,3)29(5,6)26-11-14-15(21)17(25-4)16(22)18(28-14)27-13-9-7-12(8-10-13)20(23)24/h7-10,14-18,21-22H,11H2,1-6H3/t14-,15+,16-,17+,18-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol?
(2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol has a molecular weight of 429.54 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol is sourced from PubChem (CID 54150328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).