methyl 3,4,5-triacetyloxy-6-[4-[(1-methoxypyridin-1-ium-2-yl)sulfanylmethyl]phenoxy]oxane-2-carboxylate

C26H30NO11S+ — CID 135256953

IUPACmethyl 3,4,5-triacetyloxy-6-[4-[(1-methoxypyridin-1-ium-2-yl)sulfanylmethyl]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)C1OC(Oc2ccc(CSc3cccc[n+]3OC)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C26H30NO11S/c1-15(28)34-21-22(35-16(2)29)24(36-17(3)30)26(38-23(21)25(31)32-4)37-19-11-9-18(10-12-19)14-39-20-8-6-7-13-27(20)33-5/h6-13,21-24,26H,14H2,1-5H3/q+1
InChIKeyPSKHDJAVXOGYQZ-UHFFFAOYSA-N
MW564.59 g/mol
LogP1.40
Rot. Bonds10

About methyl 3,4,5-triacetyloxy-6-[4-[(1-methoxypyridin-1-ium-2-yl)sulfanylmethyl]phenoxy]oxane-2-carboxylate

methyl 3,4,5-triacetyloxy-6-[4-[(1-methoxypyridin-1-ium-2-yl)sulfanylmethyl]phenoxy]oxane-2-carboxylate (PubChem CID 135256953) has the molecular formula C26H30NO11S+ and a molecular weight of 564.59 g/mol. Its IUPAC name is methyl 3,4,5-triacetyloxy-6-[4-[(1-methoxypyridin-1-ium-2-yl)sulfanylmethyl]phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-triacetyloxy-6-[4-[(1-methoxypyridin-1-ium-2-yl)sulfanylmethyl]phenoxy]oxane-2-carboxylate
PubChem CID135256953
Molecular FormulaC26H30NO11S+
Molecular Weight564.59 g/mol
Exact Mass564.15
IUPAC Namemethyl 3,4,5-triacetyloxy-6-[4-[(1-methoxypyridin-1-ium-2-yl)sulfanylmethyl]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)C1OC(Oc2ccc(CSc3cccc[n+]3OC)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C26H30NO11S/c1-15(28)34-21-22(35-16(2)29)24(36-17(3)30)26(38-23(21)25(31)32-4)37-19-11-9-18(10-12-19)14-39-20-8-6-7-13-27(20)33-5/h6-13,21-24,26H,14H2,1-5H3/q+1
InChIKeyPSKHDJAVXOGYQZ-UHFFFAOYSA-N
XLogP1.40
TPSA136.77 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.59
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 3,4,5-triacetyloxy-6-[4-[(1-methoxypyridin-1-ium-2-yl)sulfanylmethyl]phenoxy]oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 15840209
methyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate
CID 14672722
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methoxycarbonylphenoxy)oxane-2-carboxylate
CID 163089135
methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[4-(hydroxymethyl)phenoxy]-4,5-dimethyloxane-2-carboxylate
CID 164980192
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-bromo-4-formylphenoxy)oxane-2-carboxylate
CID 121397933
methyl (2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(3-hydroxy-5-iodophenoxy)oxane-2-carboxylate
CID 95710392
methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 154661182
methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate
CID 131700717
[(2R,3R,4R,5R,6R)-2,3,5-triacetyloxy-6-[4-(carbonochloridoyloxymethyl)phenoxy]oxan-4-yl] acetate
CID 163660015
methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 164815570
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 91007811
methyl (3S,6S)-3,4,5-triacetyloxy-6-(4-methyl-2-oxochromen-6-yl)oxyoxane-2-carboxylate
CID 131700676

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-triacetyloxy-6-[4-[(1-methoxypyridin-1-ium-2-yl)sulfanylmethyl]phenoxy]oxane-2-carboxylate?
The IUPAC name of methyl 3,4,5-triacetyloxy-6-[4-[(1-methoxypyridin-1-ium-2-yl)sulfanylmethyl]phenoxy]oxane-2-carboxylate (CID 135256953) is methyl 3,4,5-triacetyloxy-6-[4-[(1-methoxypyridin-1-ium-2-yl)sulfanylmethyl]phenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl 3,4,5-triacetyloxy-6-[4-[(1-methoxypyridin-1-ium-2-yl)sulfanylmethyl]phenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl 3,4,5-triacetyloxy-6-[4-[(1-methoxypyridin-1-ium-2-yl)sulfanylmethyl]phenoxy]oxane-2-carboxylate is COC(=O)C1OC(Oc2ccc(CSc3cccc[n+]3OC)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of methyl 3,4,5-triacetyloxy-6-[4-[(1-methoxypyridin-1-ium-2-yl)sulfanylmethyl]phenoxy]oxane-2-carboxylate?
The InChIKey is PSKHDJAVXOGYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30NO11S/c1-15(28)34-21-22(35-16(2)29)24(36-17(3)30)26(38-23(21)25(31)32-4)37-19-11-9-18(10-12-19)14-39-20-8-6-7-13-27(20)33-5/h6-13,21-24,26H,14H2,1-5H3/q+1.
What are the key properties of methyl 3,4,5-triacetyloxy-6-[4-[(1-methoxypyridin-1-ium-2-yl)sulfanylmethyl]phenoxy]oxane-2-carboxylate?
methyl 3,4,5-triacetyloxy-6-[4-[(1-methoxypyridin-1-ium-2-yl)sulfanylmethyl]phenoxy]oxane-2-carboxylate has a molecular weight of 564.59 g/mol, XLogP of 1.40, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-triacetyloxy-6-[4-[(1-methoxypyridin-1-ium-2-yl)sulfanylmethyl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 135256953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).