[(3S,5R,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate

C22H33N3O6 — CID 90245346

IUPAC[(3S,5R,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate
SMILESCC1[C@H](C)C(COC(=O)c2ccccc2)O[C@H](OCCOCCOCCN=[N+]=[N-])[C@@H]1C
InChIInChI=1S/C22H33N3O6/c1-16-17(2)20(15-30-21(26)19-7-5-4-6-8-19)31-22(18(16)3)29-14-13-28-12-11-27-10-9-24-25-23/h4-8,16-18,20,22H,9-15H2,1-3H3/t16?,17-,18+,20?,22-/m0/s1
InChIKeyJGNHTMUURHNJHM-ABKQVVRKSA-N
MW435.52 g/mol
LogP3.84
Rot. Bonds13

About [(3S,5R,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate

[(3S,5R,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate (PubChem CID 90245346) has the molecular formula C22H33N3O6 and a molecular weight of 435.52 g/mol. Its IUPAC name is [(3S,5R,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,5R,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate
PubChem CID90245346
Molecular FormulaC22H33N3O6
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Name[(3S,5R,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate
SMILESCC1[C@H](C)C(COC(=O)c2ccccc2)O[C@H](OCCOCCOCCN=[N+]=[N-])[C@@H]1C
InChIInChI=1S/C22H33N3O6/c1-16-17(2)20(15-30-21(26)19-7-5-4-6-8-19)31-22(18(16)3)29-14-13-28-12-11-27-10-9-24-25-23/h4-8,16-18,20,22H,9-15H2,1-3H3/t16?,17-,18+,20?,22-/m0/s1
InChIKeyJGNHTMUURHNJHM-ABKQVVRKSA-N
XLogP3.84
TPSA111.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S,6S)-3,4,5-trimethyl-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate
CID 165082631
[3,4,5-trimethyl-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate
CID 76686162
[(3S,4S,6S)-6-[2-[2-[2-[3-[2-amino-3-[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate
CID 157152372
[(3R,5R,6S)-6-[(3R,5R,6R)-2-(acetyloxymethyl)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 59172568
(6-benzoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate
CID 158352578
[5-acetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 129122125
2-[2-[2-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyliminoazanide
CID 140539836
[4,5-dibenzoyloxy-6-(2-butoxyethoxy)-3-methyloxan-2-yl]methyl benzoate
CID 165087566
2-[2-(2-azidoethoxy)ethoxy]ethanol;bis([(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate);trimethylsilyl trifluoromethanesulfonate
CID 91090755
[(2R,3R,4S,5S,6S)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl] benzoate
CID 134575086
[(3S,4S,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-benzoyloxy-3,4-dihydroxyoxan-2-yl]methyl phosphate
CID 153317731
[(3R,4S,6R)-6-[(2S,4S,5S)-2-(5-azidopentoxy)-4-[(2S,3S,5S)-3,4-dibenzoyloxy-5-[(2R)-butan-2-yl]oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate
CID 159639204

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate?
The IUPAC name of [(3S,5R,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate (CID 90245346) is [(3S,5R,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3S,5R,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate?
The canonical SMILES for [(3S,5R,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate is CC1[C@H](C)C(COC(=O)c2ccccc2)O[C@H](OCCOCCOCCN=[N+]=[N-])[C@@H]1C.
What is the InChIKey of [(3S,5R,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate?
The InChIKey is JGNHTMUURHNJHM-ABKQVVRKSA-N. The full InChI is InChI=1S/C22H33N3O6/c1-16-17(2)20(15-30-21(26)19-7-5-4-6-8-19)31-22(18(16)3)29-14-13-28-12-11-27-10-9-24-25-23/h4-8,16-18,20,22H,9-15H2,1-3H3/t16?,17-,18+,20?,22-/m0/s1.
What are the key properties of [(3S,5R,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate?
[(3S,5R,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate has a molecular weight of 435.52 g/mol, XLogP of 3.84, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 90245346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).