[(2R,3R,4R,5R)-3-acetyloxy-2-(2-nitrophenoxy)-5-triethylsilyloxyoxan-4-yl] acetate

C21H31NO9Si — CID 124895139

IUPAC[(2R,3R,4R,5R)-3-acetyloxy-2-(2-nitrophenoxy)-5-triethylsilyloxyoxan-4-yl] acetate
SMILESCC[Si](CC)(CC)O[C@@H]1CO[C@H](Oc2ccccc2[N+](=O)[O-])[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H31NO9Si/c1-6-32(7-2,8-3)31-18-13-27-21(20(29-15(5)24)19(18)28-14(4)23)30-17-12-10-9-11-16(17)22(25)26/h9-12,18-21H,6-8,13H2,1-5H3/t18-,19+,20-,21-/m1/s1
InChIKeyBFEHWXCZKFZQCB-PLACYPQZSA-N
MW469.56 g/mol
LogP3.58
Rot. Bonds10

About [(2R,3R,4R,5R)-3-acetyloxy-2-(2-nitrophenoxy)-5-triethylsilyloxyoxan-4-yl] acetate

[(2R,3R,4R,5R)-3-acetyloxy-2-(2-nitrophenoxy)-5-triethylsilyloxyoxan-4-yl] acetate (PubChem CID 124895139) has the molecular formula C21H31NO9Si and a molecular weight of 469.56 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3-acetyloxy-2-(2-nitrophenoxy)-5-triethylsilyloxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3-acetyloxy-2-(2-nitrophenoxy)-5-triethylsilyloxyoxan-4-yl] acetate
PubChem CID124895139
Molecular FormulaC21H31NO9Si
Molecular Weight469.56 g/mol
Exact Mass469.18
IUPAC Name[(2R,3R,4R,5R)-3-acetyloxy-2-(2-nitrophenoxy)-5-triethylsilyloxyoxan-4-yl] acetate
SMILESCC[Si](CC)(CC)O[C@@H]1CO[C@H](Oc2ccccc2[N+](=O)[O-])[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H31NO9Si/c1-6-32(7-2,8-3)31-18-13-27-21(20(29-15(5)24)19(18)28-14(4)23)30-17-12-10-9-11-16(17)22(25)26/h9-12,18-21H,6-8,13H2,1-5H3/t18-,19+,20-,21-/m1/s1
InChIKeyBFEHWXCZKFZQCB-PLACYPQZSA-N
XLogP3.58
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate
CID 71307117
[4,5-diacetyloxy-6-[4,5-diacetyloxy-6-(2-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate
CID 45040088
[3-acetyloxy-5-hydroxy-2-(2-nitrophenoxy)oxan-4-yl] acetate
CID 45040066
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate
CID 101384613
[(3R,4S,5S,6R)-4-acetyloxy-6-(2,4-dinitrophenoxy)-5-fluorooxan-3-yl] acetate
CID 172882906
[(2S,3R,4R,5R)-2-[(3S,4S,5R,6S)-4,5-diacetyloxy-6-phenylmethoxyoxan-3-yl]oxy-4,5-bis(triethylsilyloxy)oxan-3-yl] 4-methoxybenzoate
CID 10509650
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5R)-3,5-diacetyloxy-2-(4-nitrophenoxy)oxan-4-yl]oxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 101384612
[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] 2-hydroxybenzoate
CID 53496773
[3-acetyloxy-2-[4,5-diacetyloxy-6-(4,5,6-triacetyloxyoxan-3-yl)oxyoxan-3-yl]oxy-5-phenylmethoxyoxan-4-yl] acetate
CID 162876511
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxynaphthalen-2-yl]oxyoxan-3-yl] acetate
CID 44582320
[(3R,4R,5S)-4,5-diacetyloxy-6-(2-cyano-4-methylphenoxy)oxan-3-yl] acetate
CID 121300807
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3-acetyloxy-2-(2-nitrophenoxy)-5-triethylsilyloxyoxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-3-acetyloxy-2-(2-nitrophenoxy)-5-triethylsilyloxyoxan-4-yl] acetate (CID 124895139) is [(2R,3R,4R,5R)-3-acetyloxy-2-(2-nitrophenoxy)-5-triethylsilyloxyoxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3-acetyloxy-2-(2-nitrophenoxy)-5-triethylsilyloxyoxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3-acetyloxy-2-(2-nitrophenoxy)-5-triethylsilyloxyoxan-4-yl] acetate is CC[Si](CC)(CC)O[C@@H]1CO[C@H](Oc2ccccc2[N+](=O)[O-])[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3-acetyloxy-2-(2-nitrophenoxy)-5-triethylsilyloxyoxan-4-yl] acetate?
The InChIKey is BFEHWXCZKFZQCB-PLACYPQZSA-N. The full InChI is InChI=1S/C21H31NO9Si/c1-6-32(7-2,8-3)31-18-13-27-21(20(29-15(5)24)19(18)28-14(4)23)30-17-12-10-9-11-16(17)22(25)26/h9-12,18-21H,6-8,13H2,1-5H3/t18-,19+,20-,21-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3-acetyloxy-2-(2-nitrophenoxy)-5-triethylsilyloxyoxan-4-yl] acetate?
[(2R,3R,4R,5R)-3-acetyloxy-2-(2-nitrophenoxy)-5-triethylsilyloxyoxan-4-yl] acetate has a molecular weight of 469.56 g/mol, XLogP of 3.58, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3-acetyloxy-2-(2-nitrophenoxy)-5-triethylsilyloxyoxan-4-yl] acetate is sourced from PubChem (CID 124895139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).