(2R,3R,4R,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-nitroanilino)oxane-3,4,5-triol

C28H34N2O7Si — CID 168866630

IUPAC(2R,3R,4R,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-nitroanilino)oxane-3,4,5-triol
SMILESCC(C)(C)[Si](OC[C@H]1O[C@@H](Nc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@H](O)[C@H]1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H34N2O7Si/c1-28(2,3)38(21-10-6-4-7-11-21,22-12-8-5-9-13-22)36-18-23-24(31)25(32)26(33)27(37-23)29-19-14-16-20(17-15-19)30(34)35/h4-17,23-27,29,31-33H,18H2,1-3H3/t23-,24+,25-,26-,27-/m1/s1
InChIKeyDUFQSLKFPKEAEH-UDLFFNGBSA-N
MW538.67 g/mol
LogP2.39
Rot. Bonds8

About (2R,3R,4R,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-nitroanilino)oxane-3,4,5-triol

(2R,3R,4R,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-nitroanilino)oxane-3,4,5-triol (PubChem CID 168866630) has the molecular formula C28H34N2O7Si and a molecular weight of 538.67 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-nitroanilino)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-nitroanilino)oxane-3,4,5-triol
PubChem CID168866630
Molecular FormulaC28H34N2O7Si
Molecular Weight538.67 g/mol
Exact Mass538.21
IUPAC Name(2R,3R,4R,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-nitroanilino)oxane-3,4,5-triol
SMILESCC(C)(C)[Si](OC[C@H]1O[C@@H](Nc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@H](O)[C@H]1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H34N2O7Si/c1-28(2,3)38(21-10-6-4-7-11-21,22-12-8-5-9-13-22)36-18-23-24(31)25(32)26(33)27(37-23)29-19-14-16-20(17-15-19)30(34)35/h4-17,23-27,29,31-33H,18H2,1-3H3/t23-,24+,25-,26-,27-/m1/s1
InChIKeyDUFQSLKFPKEAEH-UDLFFNGBSA-N
XLogP2.39
TPSA134.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 52.39
H-Bond Donors ≤ 54
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

(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(4-nitroanilino)oxolane-3,4-diol
CID 7106837
(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 11059112
(2S,3R,4R,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 124925214
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 3319542
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenoxyoxane-3,4,5-triol
CID 134846505
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-nitro-4H-1,4-benzoxazin-3-one
CID 170748803
tert-butyl-(2-nitroethoxy)-diphenylsilane
CID 14974754
[(2R,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyloxolan-3-yl] 4-nitrobenzoate
CID 158369010
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-iodophenoxy)oxane-3,4,5-triol
CID 134846501
N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]-2,2,2-trifluoroacetamide
CID 171126171
methyl 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylbutanoate
CID 20739089
6-(3-amino-2-hydroxypropoxy)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyloxane-3,4-diol
CID 167659954

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-nitroanilino)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-nitroanilino)oxane-3,4,5-triol (CID 168866630) is (2R,3R,4R,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-nitroanilino)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-nitroanilino)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-nitroanilino)oxane-3,4,5-triol is CC(C)(C)[Si](OC[C@H]1O[C@@H](Nc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@H](O)[C@H]1O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3R,4R,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-nitroanilino)oxane-3,4,5-triol?
The InChIKey is DUFQSLKFPKEAEH-UDLFFNGBSA-N. The full InChI is InChI=1S/C28H34N2O7Si/c1-28(2,3)38(21-10-6-4-7-11-21,22-12-8-5-9-13-22)36-18-23-24(31)25(32)26(33)27(37-23)29-19-14-16-20(17-15-19)30(34)35/h4-17,23-27,29,31-33H,18H2,1-3H3/t23-,24+,25-,26-,27-/m1/s1.
What are the key properties of (2R,3R,4R,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-nitroanilino)oxane-3,4,5-triol?
(2R,3R,4R,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-nitroanilino)oxane-3,4,5-triol has a molecular weight of 538.67 g/mol, XLogP of 2.39, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-nitroanilino)oxane-3,4,5-triol is sourced from PubChem (CID 168866630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).