(2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-isocyanopiperidine-3,4,5-triol;[(2R,3R,4R,5S,6R)-6-isocyano-5-methyl-3,4-bis(trimethylsilyloxy)piperidin-2-yl]methoxy-trimethylsilane

C37H69N5O11Si3 — CID 158505038

About (2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-isocyanopiperidine-3,4,5-triol;[(2R,3R,4R,5S,6R)-6-isocyano-5-methyl-3,4-bis(trimethylsilyloxy)piperidin-2-yl]methoxy-trimethylsilane

(2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-isocyanopiperidine-3,4,5-triol;[(2R,3R,4R,5S,6R)-6-isocyano-5-methyl-3,4-bis(trimethylsilyloxy)piperidin-2-yl]methoxy-trimethylsilane (PubChem CID 158505038) has the molecular formula C37H69N5O11Si3 and a molecular weight of 844.24 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-isocyanopiperidine-3,4,5-triol;[(2R,3R,4R,5S,6R)-6-isocyano-5-methyl-3,4-bis(trimethylsilyloxy)piperidin-2-yl]methoxy-trimethylsilane.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-isocyanopiperidine-3,4,5-triol;[(2R,3R,4R,5S,6R)-6-isocyano-5-methyl-3,4-bis(trimethylsilyloxy)piperidin-2-yl]methoxy-trimethylsilane
• PubChem CID: 158505038
• Molecular Formula: C37H69N5O11Si3
• Molecular Weight: 844.24 g/mol
• Exact Mass: 843.43
• IUPAC Name: (2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-isocyanopiperidine-3,4,5-triol;[(2R,3R,4R,5S,6R)-6-isocyano-5-methyl-3,4-bis(trimethylsilyloxy)piperidin-2-yl]methoxy-trimethylsilane
• SMILES: OC[C@H]1N[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O.[C-]#[N+][C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.[C-]#[N+][C@H]1N[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1C
• InChI: InChI=1S/C17H38N2O3Si3.C13H19NO4.C7H12N2O4/c1-13-15(21-24(6,7)8)16(22-25(9,10)11)14(19-17(13)18-2)12-20-23(3,4)5;15-7-10-12(17)13(18)11(16)9(14-10)6-8-4-2-1-3-5-8;1-8-7-6(13)5(12)4(11)3(2-10)9-7/h13-17,19H,12H2,1,3-11H3;1-5,9-18H,6-7H2;3-7,9-13H,2H2/t13-,14-,15-,16-,17+;9-,10-,11+,12-,13-;3-,4-,5+,6-,7+/m111/s1
• InChIKey: HKJBZICUDNKPMR-RYDHCDJSSA-N
• XLogP: 0.05
• TPSA: 234.34 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.24
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-isocyanopiperidine-3,4,5-triol;[(2R,3R,4R,5S,6R)-6-isocyano-5-methyl-3,4-bis(trimethylsilyloxy)piperidin-2-yl]methoxy-trimethylsilane?

The IUPAC name of (2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-isocyanopiperidine-3,4,5-triol;[(2R,3R,4R,5S,6R)-6-isocyano-5-methyl-3,4-bis(trimethylsilyloxy)piperidin-2-yl]methoxy-trimethylsilane (CID 158505038) is (2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-isocyanopiperidine-3,4,5-triol;[(2R,3R,4R,5S,6R)-6-isocyano-5-methyl-3,4-bis(trimethylsilyloxy)piperidin-2-yl]methoxy-trimethylsilane.

What is the SMILES notation for (2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-isocyanopiperidine-3,4,5-triol;[(2R,3R,4R,5S,6R)-6-isocyano-5-methyl-3,4-bis(trimethylsilyloxy)piperidin-2-yl]methoxy-trimethylsilane?

The canonical SMILES for (2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-isocyanopiperidine-3,4,5-triol;[(2R,3R,4R,5S,6R)-6-isocyano-5-methyl-3,4-bis(trimethylsilyloxy)piperidin-2-yl]methoxy-trimethylsilane is OC[C@H]1N[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O.[C-]#[N+][C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.[C-]#[N+][C@H]1N[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1C.

What is the InChIKey of (2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-isocyanopiperidine-3,4,5-triol;[(2R,3R,4R,5S,6R)-6-isocyano-5-methyl-3,4-bis(trimethylsilyloxy)piperidin-2-yl]methoxy-trimethylsilane?

The InChIKey is HKJBZICUDNKPMR-RYDHCDJSSA-N. The full InChI is InChI=1S/C17H38N2O3Si3.C13H19NO4.C7H12N2O4/c1-13-15(21-24(6,7)8)16(22-25(9,10)11)14(19-17(13)18-2)12-20-23(3,4)5;15-7-10-12(17)13(18)11(16)9(14-10)6-8-4-2-1-3-5-8;1-8-7-6(13)5(12)4(11)3(2-10)9-7/h13-17,19H,12H2,1,3-11H3;1-5,9-18H,6-7H2;3-7,9-13H,2H2/t13-,14-,15-,16-,17+;9-,10-,11+,12-,13-;3-,4-,5+,6-,7+/m111/s1.

What are the key properties of (2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-isocyanopiperidine-3,4,5-triol;[(2R,3R,4R,5S,6R)-6-isocyano-5-methyl-3,4-bis(trimethylsilyloxy)piperidin-2-yl]methoxy-trimethylsilane?

(2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-isocyanopiperidine-3,4,5-triol;[(2R,3R,4R,5S,6R)-6-isocyano-5-methyl-3,4-bis(trimethylsilyloxy)piperidin-2-yl]methoxy-trimethylsilane has a molecular weight of 844.24 g/mol, XLogP of 0.05, 11 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-isocyanopiperidine-3,4,5-triol;[(2R,3R,4R,5S,6R)-6-isocyano-5-methyl-3,4-bis(trimethylsilyloxy)piperidin-2-yl]methoxy-trimethylsilane is sourced from PubChem (CID 158505038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).