acetic acid;[3,4-diacetyloxy-6-(1-hydroxypyridin-1-ium-2-yl)sulfanyloxan-2-yl]methyl acetate

C19H26NO10S+ — CID 142403108

IUPACacetic acid;[3,4-diacetyloxy-6-(1-hydroxypyridin-1-ium-2-yl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)O.CC(=O)OCC1OC(Sc2cccc[n+]2O)CC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H22NO8S.C2H4O2/c1-10(19)23-9-14-17(25-12(3)21)13(24-11(2)20)8-16(26-14)27-15-6-4-5-7-18(15)22;1-2(3)4/h4-7,13-14,16-17,22H,8-9H2,1-3H3;1H3,(H,3,4)/q+1;
InChIKeyWROJIFXGPIWVLK-UHFFFAOYSA-N
MW460.48 g/mol
LogP0.94
Rot. Bonds6

About acetic acid;[3,4-diacetyloxy-6-(1-hydroxypyridin-1-ium-2-yl)sulfanyloxan-2-yl]methyl acetate

acetic acid;[3,4-diacetyloxy-6-(1-hydroxypyridin-1-ium-2-yl)sulfanyloxan-2-yl]methyl acetate (PubChem CID 142403108) has the molecular formula C19H26NO10S+ and a molecular weight of 460.48 g/mol. Its IUPAC name is acetic acid;[3,4-diacetyloxy-6-(1-hydroxypyridin-1-ium-2-yl)sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Nameacetic acid;[3,4-diacetyloxy-6-(1-hydroxypyridin-1-ium-2-yl)sulfanyloxan-2-yl]methyl acetate
PubChem CID142403108
Molecular FormulaC19H26NO10S+
Molecular Weight460.48 g/mol
Exact Mass460.13
IUPAC Nameacetic acid;[3,4-diacetyloxy-6-(1-hydroxypyridin-1-ium-2-yl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)O.CC(=O)OCC1OC(Sc2cccc[n+]2O)CC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H22NO8S.C2H4O2/c1-10(19)23-9-14-17(25-12(3)21)13(24-11(2)20)8-16(26-14)27-15-6-4-5-7-18(15)22;1-2(3)4/h4-7,13-14,16-17,22H,8-9H2,1-3H3;1H3,(H,3,4)/q+1;
InChIKeyWROJIFXGPIWVLK-UHFFFAOYSA-N
XLogP0.94
TPSA149.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,6R)-3,4-diacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 102151354
[(2R,3R,4R)-3,4-diacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 102319408
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 73077808
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 134202816
[(2S,3R,4S,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 124546051
[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 550322
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903120
[(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903122
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 164565559

Frequently Asked Questions

What is the IUPAC name of acetic acid;[3,4-diacetyloxy-6-(1-hydroxypyridin-1-ium-2-yl)sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of acetic acid;[3,4-diacetyloxy-6-(1-hydroxypyridin-1-ium-2-yl)sulfanyloxan-2-yl]methyl acetate (CID 142403108) is acetic acid;[3,4-diacetyloxy-6-(1-hydroxypyridin-1-ium-2-yl)sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for acetic acid;[3,4-diacetyloxy-6-(1-hydroxypyridin-1-ium-2-yl)sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for acetic acid;[3,4-diacetyloxy-6-(1-hydroxypyridin-1-ium-2-yl)sulfanyloxan-2-yl]methyl acetate is CC(=O)O.CC(=O)OCC1OC(Sc2cccc[n+]2O)CC(OC(C)=O)C1OC(C)=O.
What is the InChIKey of acetic acid;[3,4-diacetyloxy-6-(1-hydroxypyridin-1-ium-2-yl)sulfanyloxan-2-yl]methyl acetate?
The InChIKey is WROJIFXGPIWVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NO8S.C2H4O2/c1-10(19)23-9-14-17(25-12(3)21)13(24-11(2)20)8-16(26-14)27-15-6-4-5-7-18(15)22;1-2(3)4/h4-7,13-14,16-17,22H,8-9H2,1-3H3;1H3,(H,3,4)/q+1;.
What are the key properties of acetic acid;[3,4-diacetyloxy-6-(1-hydroxypyridin-1-ium-2-yl)sulfanyloxan-2-yl]methyl acetate?
acetic acid;[3,4-diacetyloxy-6-(1-hydroxypyridin-1-ium-2-yl)sulfanyloxan-2-yl]methyl acetate has a molecular weight of 460.48 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[3,4-diacetyloxy-6-(1-hydroxypyridin-1-ium-2-yl)sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 142403108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).