[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-pyridin-1-ium-1-yloxan-2-yl]methyl acetate

C19H24NO9+ — CID 91420073

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-pyridin-1-ium-1-yloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]([n+]2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H24NO9/c1-11(21)25-10-15-16(26-12(2)22)17(27-13(3)23)18(28-14(4)24)19(29-15)20-8-6-5-7-9-20/h5-9,15-19H,10H2,1-4H3/q+1/t15-,16+,17+,18-,19-/m1/s1
InChIKeySMYMMWYWKYIMBD-ICBNADEASA-N
MW410.40 g/mol
LogP0.23
Rot. Bonds6

About [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-pyridin-1-ium-1-yloxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-pyridin-1-ium-1-yloxan-2-yl]methyl acetate (PubChem CID 91420073) has the molecular formula C19H24NO9+ and a molecular weight of 410.40 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-pyridin-1-ium-1-yloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-pyridin-1-ium-1-yloxan-2-yl]methyl acetate
PubChem CID91420073
Molecular FormulaC19H24NO9+
Molecular Weight410.40 g/mol
Exact Mass410.14
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-pyridin-1-ium-1-yloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]([n+]2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H24NO9/c1-11(21)25-10-15-16(26-12(2)22)17(27-13(3)23)18(28-14(4)24)19(29-15)20-8-6-5-7-9-20/h5-9,15-19H,10H2,1-4H3/q+1/t15-,16+,17+,18-,19-/m1/s1
InChIKeySMYMMWYWKYIMBD-ICBNADEASA-N
XLogP0.23
TPSA118.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-pyridin-1-ium-1-yloxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 169439502
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-carboximidothioate;hydrobromide
CID 171375969
N-ethyl-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-carboximidate;hydrobromide
CID 171375970
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 11269290
2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 22498105
[(2S,3R,4R,5R)-4-acetyloxy-5-[3-[2-[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]ethylcarbamoyl]pyridin-1-ium-1-yl]-3-methyloxolan-2-yl]methyl acetate
CID 170058845
CID 58705078
CID 58705078
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(3R,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 155816250
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-pyridin-1-ium-1-yloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-pyridin-1-ium-1-yloxan-2-yl]methyl acetate (CID 91420073) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-pyridin-1-ium-1-yloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-pyridin-1-ium-1-yloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-pyridin-1-ium-1-yloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]([n+]2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-pyridin-1-ium-1-yloxan-2-yl]methyl acetate?
The InChIKey is SMYMMWYWKYIMBD-ICBNADEASA-N. The full InChI is InChI=1S/C19H24NO9/c1-11(21)25-10-15-16(26-12(2)22)17(27-13(3)23)18(28-14(4)24)19(29-15)20-8-6-5-7-9-20/h5-9,15-19H,10H2,1-4H3/q+1/t15-,16+,17+,18-,19-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-pyridin-1-ium-1-yloxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-pyridin-1-ium-1-yloxan-2-yl]methyl acetate has a molecular weight of 410.40 g/mol, XLogP of 0.23, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-pyridin-1-ium-1-yloxan-2-yl]methyl acetate is sourced from PubChem (CID 91420073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).