4-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzenediazonium

C20H23N2O9+ — CID 101272024

IUPAC4-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzenediazonium
SMILESCC(=O)OC[C@H]1O[C@@H](c2ccc([N+]#N)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C20H23N2O9/c1-10(23)27-9-16-18(28-11(2)24)20(30-13(4)26)19(29-12(3)25)17(31-16)14-5-7-15(22-21)8-6-14/h5-8,16-20H,9H2,1-4H3/q+1/t16-,17+,18+,19+,20+/m1/s1
InChIKeyARLRKDWROABNMM-DEPCRRQNSA-N
MW435.41 g/mol
LogP1.97
Rot. Bonds6

About 4-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzenediazonium

4-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzenediazonium (PubChem CID 101272024) has the molecular formula C20H23N2O9+ and a molecular weight of 435.41 g/mol. Its IUPAC name is 4-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzenediazonium.

Molecular Properties

Compound Name4-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzenediazonium
PubChem CID101272024
Molecular FormulaC20H23N2O9+
Molecular Weight435.41 g/mol
Exact Mass435.14
IUPAC Name4-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzenediazonium
SMILESCC(=O)OC[C@H]1O[C@@H](c2ccc([N+]#N)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C20H23N2O9/c1-10(23)27-9-16-18(28-11(2)24)20(30-13(4)26)19(29-12(3)25)17(31-16)14-5-7-15(22-21)8-6-14/h5-8,16-20H,9H2,1-4H3/q+1/t16-,17+,18+,19+,20+/m1/s1
InChIKeyARLRKDWROABNMM-DEPCRRQNSA-N
XLogP1.97
TPSA142.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-cycloprop-2-en-1-yl-2-methoxyphenyl)oxan-2-yl]methyl acetate
CID 118312027
CID 89271962
CID 89271962
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-chlorophenyl)-3-methyloxan-2-yl]methyl acetate
CID 158628876
[(6S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 89287788
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 131968328
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-[4-[2-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]ethynyl]phenyl]prop-2-enyl]oxan-2-yl]methyl acetate
CID 86731891
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-ethynylphenyl)-3-hydroxyoxan-2-yl]methyl acetate
CID 134570358
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate
CID 154026413
(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate
CID 123856643
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzenediazonium?
The IUPAC name of 4-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzenediazonium (CID 101272024) is 4-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzenediazonium.
What is the SMILES notation for 4-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzenediazonium?
The canonical SMILES for 4-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzenediazonium is CC(=O)OC[C@H]1O[C@@H](c2ccc([N+]#N)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of 4-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzenediazonium?
The InChIKey is ARLRKDWROABNMM-DEPCRRQNSA-N. The full InChI is InChI=1S/C20H23N2O9/c1-10(23)27-9-16-18(28-11(2)24)20(30-13(4)26)19(29-12(3)25)17(31-16)14-5-7-15(22-21)8-6-14/h5-8,16-20H,9H2,1-4H3/q+1/t16-,17+,18+,19+,20+/m1/s1.
What are the key properties of 4-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzenediazonium?
4-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzenediazonium has a molecular weight of 435.41 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzenediazonium is sourced from PubChem (CID 101272024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).