1-[(2S,3R,4R,5R)-2-(1,3-dithian-2-yl)-3,4,5-tris(methoxymethoxy)piperidin-1-yl]ethanone

C17H31NO7S2 — CID 11845546

IUPAC1-[(2S,3R,4R,5R)-2-(1,3-dithian-2-yl)-3,4,5-tris(methoxymethoxy)piperidin-1-yl]ethanone
SMILESCOCO[C@H]1[C@H](OCOC)[C@H](OCOC)CN(C(C)=O)[C@@H]1C1SCCCS1
InChIInChI=1S/C17H31NO7S2/c1-12(19)18-8-13(23-9-20-2)15(24-10-21-3)16(25-11-22-4)14(18)17-26-6-5-7-27-17/h13-17H,5-11H2,1-4H3/t13-,14+,15-,16-/m1/s1
InChIKeyRNKUKEITLKNCIS-QKPAOTATSA-N
MW425.57 g/mol
LogP1.38
Rot. Bonds10

About 1-[(2S,3R,4R,5R)-2-(1,3-dithian-2-yl)-3,4,5-tris(methoxymethoxy)piperidin-1-yl]ethanone

1-[(2S,3R,4R,5R)-2-(1,3-dithian-2-yl)-3,4,5-tris(methoxymethoxy)piperidin-1-yl]ethanone (PubChem CID 11845546) has the molecular formula C17H31NO7S2 and a molecular weight of 425.57 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5R)-2-(1,3-dithian-2-yl)-3,4,5-tris(methoxymethoxy)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R,4R,5R)-2-(1,3-dithian-2-yl)-3,4,5-tris(methoxymethoxy)piperidin-1-yl]ethanone
PubChem CID11845546
Molecular FormulaC17H31NO7S2
Molecular Weight425.57 g/mol
Exact Mass425.15
IUPAC Name1-[(2S,3R,4R,5R)-2-(1,3-dithian-2-yl)-3,4,5-tris(methoxymethoxy)piperidin-1-yl]ethanone
SMILESCOCO[C@H]1[C@H](OCOC)[C@H](OCOC)CN(C(C)=O)[C@@H]1C1SCCCS1
InChIInChI=1S/C17H31NO7S2/c1-12(19)18-8-13(23-9-20-2)15(24-10-21-3)16(25-11-22-4)14(18)17-26-6-5-7-27-17/h13-17H,5-11H2,1-4H3/t13-,14+,15-,16-/m1/s1
InChIKeyRNKUKEITLKNCIS-QKPAOTATSA-N
XLogP1.38
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 10826236
methyl (2S,3R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(1,3-dithiolan-2-yl)-3-(methoxymethoxy)piperidine-1-carboxylate
CID 10918999
tert-butyl (2R,3R,4R,5R)-2-ethenyl-5-(methoxymethoxy)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate
CID 11352172
1-(3-ethyl-2-methylthiomorpholin-4-yl)ethanone
CID 12517847
[(1S,2S,3S)-3-amino-2-(methoxymethoxy)cyclohexyl] acetate
CID 121347756
2-[(2R,3R,4R)-1-benzyl-3,4-bis(methoxymethoxy)pyrrolidin-2-yl]-N-hydroxyacetamide
CID 11360195
(1R,2R,3S,4S,5R)-1-(hydroxymethyl)-2,3,4,5-tetrakis(methoxymethoxy)cyclohexan-1-ol
CID 25170089
1-[(2S,4R)-4-ethoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 153365620
tert-butyl (3S,4R)-4-formyl-3-(methoxymethoxy)piperidine-1-carboxylate
CID 86657808
ethane;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 143652915
2-[4-(methoxymethoxy)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-2-ol
CID 142650533
[(1R,2S,3R,4R)-2-fluoro-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclopentyl] acetate
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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R,5R)-2-(1,3-dithian-2-yl)-3,4,5-tris(methoxymethoxy)piperidin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3R,4R,5R)-2-(1,3-dithian-2-yl)-3,4,5-tris(methoxymethoxy)piperidin-1-yl]ethanone (CID 11845546) is 1-[(2S,3R,4R,5R)-2-(1,3-dithian-2-yl)-3,4,5-tris(methoxymethoxy)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R,4R,5R)-2-(1,3-dithian-2-yl)-3,4,5-tris(methoxymethoxy)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3R,4R,5R)-2-(1,3-dithian-2-yl)-3,4,5-tris(methoxymethoxy)piperidin-1-yl]ethanone is COCO[C@H]1[C@H](OCOC)[C@H](OCOC)CN(C(C)=O)[C@@H]1C1SCCCS1.
What is the InChIKey of 1-[(2S,3R,4R,5R)-2-(1,3-dithian-2-yl)-3,4,5-tris(methoxymethoxy)piperidin-1-yl]ethanone?
The InChIKey is RNKUKEITLKNCIS-QKPAOTATSA-N. The full InChI is InChI=1S/C17H31NO7S2/c1-12(19)18-8-13(23-9-20-2)15(24-10-21-3)16(25-11-22-4)14(18)17-26-6-5-7-27-17/h13-17H,5-11H2,1-4H3/t13-,14+,15-,16-/m1/s1.
What are the key properties of 1-[(2S,3R,4R,5R)-2-(1,3-dithian-2-yl)-3,4,5-tris(methoxymethoxy)piperidin-1-yl]ethanone?
1-[(2S,3R,4R,5R)-2-(1,3-dithian-2-yl)-3,4,5-tris(methoxymethoxy)piperidin-1-yl]ethanone has a molecular weight of 425.57 g/mol, XLogP of 1.38, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R,5R)-2-(1,3-dithian-2-yl)-3,4,5-tris(methoxymethoxy)piperidin-1-yl]ethanone is sourced from PubChem (CID 11845546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).