[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate

C20H27N3O6 — CID 165035384

IUPAC[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Oc2ccc(CCN=[N+]=[N-])cc2)C(OC(C)=O)[C@@H](C)[C@H]1C
InChIInChI=1S/C20H27N3O6/c1-12-13(2)19(27-15(4)25)20(29-18(12)11-26-14(3)24)28-17-7-5-16(6-8-17)9-10-22-23-21/h5-8,12-13,18-20H,9-11H2,1-4H3/t12-,13+,18?,19?,20-/m1/s1
InChIKeyJYXIBVGQNZOUIV-WLLWJTHBSA-N
MW405.45 g/mol
LogP3.41
Rot. Bonds8

About [(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate

[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate (PubChem CID 165035384) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is [(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
PubChem CID165035384
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Oc2ccc(CCN=[N+]=[N-])cc2)C(OC(C)=O)[C@@H](C)[C@H]1C
InChIInChI=1S/C20H27N3O6/c1-12-13(2)19(27-15(4)25)20(29-18(12)11-26-14(3)24)28-17-7-5-16(6-8-17)9-10-22-23-21/h5-8,12-13,18-20H,9-11H2,1-4H3/t12-,13+,18?,19?,20-/m1/s1
InChIKeyJYXIBVGQNZOUIV-WLLWJTHBSA-N
XLogP3.41
TPSA119.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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)-5-acetyloxy-6-(4-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 71182084
[5-acetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 129122125
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 46848833
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate
CID 10389878
[(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 163689508
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(4-methoxyphenoxy)-5-methyloxan-2-yl]methyl acetate
CID 59576451
[(3S,4S,6S)-5-acetyloxy-6-(2-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 71182074
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-phenylmethoxyphenoxy)oxan-2-yl]methyl acetate
CID 14837931
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[4-(2-methylpropyl)phenoxy]oxan-2-yl]methyl acetate
CID 167150918

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate (CID 165035384) is [(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](Oc2ccc(CCN=[N+]=[N-])cc2)C(OC(C)=O)[C@@H](C)[C@H]1C.
What is the InChIKey of [(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate?
The InChIKey is JYXIBVGQNZOUIV-WLLWJTHBSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-12-13(2)19(27-15(4)25)20(29-18(12)11-26-14(3)24)28-17-7-5-16(6-8-17)9-10-22-23-21/h5-8,12-13,18-20H,9-11H2,1-4H3/t12-,13+,18?,19?,20-/m1/s1.
What are the key properties of [(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate?
[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate has a molecular weight of 405.45 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 165035384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).