[4-[(2R,4S,6R)-2-(3-aminophenyl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol

C23H24N2O4S — CID 6700486

IUPAC[4-[(2R,4S,6R)-2-(3-aminophenyl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
SMILESNc1cccc([C@H]2O[C@@H](CSc3cccc[n+]3[O-])C[C@@H](c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C23H24N2O4S/c24-19-5-3-4-18(12-19)23-28-20(15-30-22-6-1-2-11-25(22)27)13-21(29-23)17-9-7-16(14-26)8-10-17/h1-12,20-21,23,26H,13-15,24H2/t20-,21+,23+/m1/s1
InChIKeyFDSGRBUSCUQDKS-GIWBLDEGSA-N
MW424.52 g/mol
LogP3.73
Rot. Bonds6

About [4-[(2R,4S,6R)-2-(3-aminophenyl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol

[4-[(2R,4S,6R)-2-(3-aminophenyl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6700486) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is [4-[(2R,4S,6R)-2-(3-aminophenyl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(2R,4S,6R)-2-(3-aminophenyl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
PubChem CID6700486
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name[4-[(2R,4S,6R)-2-(3-aminophenyl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
SMILESNc1cccc([C@H]2O[C@@H](CSc3cccc[n+]3[O-])C[C@@H](c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C23H24N2O4S/c24-19-5-3-4-18(12-19)23-28-20(15-30-22-6-1-2-11-25(22)27)13-21(29-23)17-9-7-16(14-26)8-10-17/h1-12,20-21,23,26H,13-15,24H2/t20-,21+,23+/m1/s1
InChIKeyFDSGRBUSCUQDKS-GIWBLDEGSA-N
XLogP3.73
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 6700587
2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 6695093
N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
CID 6673555
N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide
CID 6695025
8-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
CID 6677159
N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide
CID 4080412
N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
CID 6677211
6-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
CID 6673613
2,3,4,5,6-pentafluoro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide
CID 4065886
N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
CID 6673615
methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
CID 4998881
methyl (2S)-2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
CID 6695010

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,4S,6R)-2-(3-aminophenyl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol?
The IUPAC name of [4-[(2R,4S,6R)-2-(3-aminophenyl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol (CID 6700486) is [4-[(2R,4S,6R)-2-(3-aminophenyl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[(2R,4S,6R)-2-(3-aminophenyl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol?
The canonical SMILES for [4-[(2R,4S,6R)-2-(3-aminophenyl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol is Nc1cccc([C@H]2O[C@@H](CSc3cccc[n+]3[O-])C[C@@H](c3ccc(CO)cc3)O2)c1.
What is the InChIKey of [4-[(2R,4S,6R)-2-(3-aminophenyl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol?
The InChIKey is FDSGRBUSCUQDKS-GIWBLDEGSA-N. The full InChI is InChI=1S/C23H24N2O4S/c24-19-5-3-4-18(12-19)23-28-20(15-30-22-6-1-2-11-25(22)27)13-21(29-23)17-9-7-16(14-26)8-10-17/h1-12,20-21,23,26H,13-15,24H2/t20-,21+,23+/m1/s1.
What are the key properties of [4-[(2R,4S,6R)-2-(3-aminophenyl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol?
[4-[(2R,4S,6R)-2-(3-aminophenyl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 424.52 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,4S,6R)-2-(3-aminophenyl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6700486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).