diethyl 2-[[(2R,3S,4R,5S,6R)-4,5-dimethyl-6-(4-nitrophenoxy)-3-trimethylsilyloxyoxan-2-yl]methyl]propanedioate

C24H37NO9Si — CID 174063714

IUPACdiethyl 2-[[(2R,3S,4R,5S,6R)-4,5-dimethyl-6-(4-nitrophenoxy)-3-trimethylsilyloxyoxan-2-yl]methyl]propanedioate
SMILESCCOC(=O)C(C[C@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](C)[C@@H](C)[C@@H]1O[Si](C)(C)C)C(=O)OCC
InChIInChI=1S/C24H37NO9Si/c1-8-30-22(26)19(23(27)31-9-2)14-20-21(34-35(5,6)7)15(3)16(4)24(33-20)32-18-12-10-17(11-13-18)25(28)29/h10-13,15-16,19-21,24H,8-9,14H2,1-7H3/t15-,16+,20-,21+,24+/m1/s1
InChIKeyWEAZBSHTLRYAMY-BBMOCSSHSA-N
MW511.64 g/mol
LogP4.32
Rot. Bonds11

About diethyl 2-[[(2R,3S,4R,5S,6R)-4,5-dimethyl-6-(4-nitrophenoxy)-3-trimethylsilyloxyoxan-2-yl]methyl]propanedioate

diethyl 2-[[(2R,3S,4R,5S,6R)-4,5-dimethyl-6-(4-nitrophenoxy)-3-trimethylsilyloxyoxan-2-yl]methyl]propanedioate (PubChem CID 174063714) has the molecular formula C24H37NO9Si and a molecular weight of 511.64 g/mol. Its IUPAC name is diethyl 2-[[(2R,3S,4R,5S,6R)-4,5-dimethyl-6-(4-nitrophenoxy)-3-trimethylsilyloxyoxan-2-yl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(2R,3S,4R,5S,6R)-4,5-dimethyl-6-(4-nitrophenoxy)-3-trimethylsilyloxyoxan-2-yl]methyl]propanedioate
PubChem CID174063714
Molecular FormulaC24H37NO9Si
Molecular Weight511.64 g/mol
Exact Mass511.22
IUPAC Namediethyl 2-[[(2R,3S,4R,5S,6R)-4,5-dimethyl-6-(4-nitrophenoxy)-3-trimethylsilyloxyoxan-2-yl]methyl]propanedioate
SMILESCCOC(=O)C(C[C@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](C)[C@@H](C)[C@@H]1O[Si](C)(C)C)C(=O)OCC
InChIInChI=1S/C24H37NO9Si/c1-8-30-22(26)19(23(27)31-9-2)14-20-21(34-35(5,6)7)15(3)16(4)24(33-20)32-18-12-10-17(11-13-18)25(28)29/h10-13,15-16,19-21,24H,8-9,14H2,1-7H3/t15-,16+,20-,21+,24+/m1/s1
InChIKeyWEAZBSHTLRYAMY-BBMOCSSHSA-N
XLogP4.32
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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,3S,4R,5S,6R)-2-[(E)-2-diethoxyphosphorylethenyl]-4,5-dimethyl-6-(4-nitrophenoxy)oxan-3-yl]oxy-trimethylsilane
CID 174063684
[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methanol
CID 163718738
[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methoxy-methylphosphinic acid
CID 163608363
(2S)-2-methyl-3-(4-nitrophenoxy)oxirane
CID 87324919
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 13298512
[(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-(4-nitrophenoxy)oxan-2-yl]methanol
CID 70343859
[5-methyl-6-(4-nitrophenoxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 135024884
[3,4-diacetyloxy-5-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 4138276
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-(4-nitrophenoxy)oxane-3,4-diol
CID 101026203
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol
CID 101046128
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(methoxymethyl)-6-(4-nitrophenoxy)oxan-3-yl] acetate
CID 101026214
ethyl (2S)-2-(4-nitrophenoxy)butanoate
CID 95358569

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2R,3S,4R,5S,6R)-4,5-dimethyl-6-(4-nitrophenoxy)-3-trimethylsilyloxyoxan-2-yl]methyl]propanedioate?
The IUPAC name of diethyl 2-[[(2R,3S,4R,5S,6R)-4,5-dimethyl-6-(4-nitrophenoxy)-3-trimethylsilyloxyoxan-2-yl]methyl]propanedioate (CID 174063714) is diethyl 2-[[(2R,3S,4R,5S,6R)-4,5-dimethyl-6-(4-nitrophenoxy)-3-trimethylsilyloxyoxan-2-yl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[[(2R,3S,4R,5S,6R)-4,5-dimethyl-6-(4-nitrophenoxy)-3-trimethylsilyloxyoxan-2-yl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[[(2R,3S,4R,5S,6R)-4,5-dimethyl-6-(4-nitrophenoxy)-3-trimethylsilyloxyoxan-2-yl]methyl]propanedioate is CCOC(=O)C(C[C@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](C)[C@@H](C)[C@@H]1O[Si](C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(2R,3S,4R,5S,6R)-4,5-dimethyl-6-(4-nitrophenoxy)-3-trimethylsilyloxyoxan-2-yl]methyl]propanedioate?
The InChIKey is WEAZBSHTLRYAMY-BBMOCSSHSA-N. The full InChI is InChI=1S/C24H37NO9Si/c1-8-30-22(26)19(23(27)31-9-2)14-20-21(34-35(5,6)7)15(3)16(4)24(33-20)32-18-12-10-17(11-13-18)25(28)29/h10-13,15-16,19-21,24H,8-9,14H2,1-7H3/t15-,16+,20-,21+,24+/m1/s1.
What are the key properties of diethyl 2-[[(2R,3S,4R,5S,6R)-4,5-dimethyl-6-(4-nitrophenoxy)-3-trimethylsilyloxyoxan-2-yl]methyl]propanedioate?
diethyl 2-[[(2R,3S,4R,5S,6R)-4,5-dimethyl-6-(4-nitrophenoxy)-3-trimethylsilyloxyoxan-2-yl]methyl]propanedioate has a molecular weight of 511.64 g/mol, XLogP of 4.32, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2R,3S,4R,5S,6R)-4,5-dimethyl-6-(4-nitrophenoxy)-3-trimethylsilyloxyoxan-2-yl]methyl]propanedioate is sourced from PubChem (CID 174063714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).