(2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,5R,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,4R,5R,6R)-2-butyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-nonylpiperidine-3,4,5-triol

C45H86N4O17 — CID 161473437

IUPAC(2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,5R,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,4R,5R,6R)-2-butyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-nonylpiperidine-3,4,5-triol
SMILESCCCCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.CCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.OC[C@H]1N[C@H](CO)[C@@H](O)C(O)[C@H]1O.OC[C@H]1N[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H31NO4.C13H19NO4.C10H21NO4.C7H15NO5/c1-2-3-4-5-6-7-8-9-11-13(18)15(20)14(19)12(10-17)16-11;15-7-10-12(17)13(18)11(16)9(14-10)6-8-4-2-1-3-5-8;1-2-3-4-6-8(13)10(15)9(14)7(5-12)11-6;9-1-3-5(11)7(13)6(12)4(2-10)8-3/h11-20H,2-10H2,1H3;1-5,9-18H,6-7H2;6-15H,2-5H2,1H3;3-13H,1-2H2/t11-,12-,13+,14-,15-;9-,10-,11+,12-,13-;6-,7-,8+,9-,10-;3-,4-,5-,6+,7?/m1111/s1
InChIKeyWDJVLEHEYILKFC-LMDZFYNESA-N
MW955.19 g/mol
LogP-5.83
Rot. Bonds18

About (2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,5R,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,4R,5R,6R)-2-butyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-nonylpiperidine-3,4,5-triol

(2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,5R,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,4R,5R,6R)-2-butyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-nonylpiperidine-3,4,5-triol (PubChem CID 161473437) has the molecular formula C45H86N4O17 and a molecular weight of 955.19 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,5R,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,4R,5R,6R)-2-butyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-nonylpiperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,5R,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,4R,5R,6R)-2-butyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-nonylpiperidine-3,4,5-triol
PubChem CID161473437
Molecular FormulaC45H86N4O17
Molecular Weight955.19 g/mol
Exact Mass954.60
IUPAC Name(2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,5R,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,4R,5R,6R)-2-butyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-nonylpiperidine-3,4,5-triol
SMILESCCCCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.CCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.OC[C@H]1N[C@H](CO)[C@@H](O)C(O)[C@H]1O.OC[C@H]1N[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H31NO4.C13H19NO4.C10H21NO4.C7H15NO5/c1-2-3-4-5-6-7-8-9-11-13(18)15(20)14(19)12(10-17)16-11;15-7-10-12(17)13(18)11(16)9(14-10)6-8-4-2-1-3-5-8;1-2-3-4-6-8(13)10(15)9(14)7(5-12)11-6;9-1-3-5(11)7(13)6(12)4(2-10)8-3/h11-20H,2-10H2,1H3;1-5,9-18H,6-7H2;6-15H,2-5H2,1H3;3-13H,1-2H2/t11-,12-,13+,14-,15-;9-,10-,11+,12-,13-;6-,7-,8+,9-,10-;3-,4-,5-,6+,7?/m1111/s1
InChIKeyWDJVLEHEYILKFC-LMDZFYNESA-N
XLogP-5.83
TPSA392.03 Ų
H-Bond Donors21
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.19
LogP ≤ 5-5.83
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,5R,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,4R,5R,6R)-2-butyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-nonylpiperidine-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,5R,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,4R,5R,6R)-2-butyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-nonylpiperidine-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,5R,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,4R,5R,6R)-2-butyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-nonylpiperidine-3,4,5-triol (CID 161473437) is (2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,5R,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,4R,5R,6R)-2-butyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-nonylpiperidine-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,5R,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,4R,5R,6R)-2-butyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-nonylpiperidine-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,5R,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,4R,5R,6R)-2-butyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-nonylpiperidine-3,4,5-triol is CCCCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.CCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.OC[C@H]1N[C@H](CO)[C@@H](O)C(O)[C@H]1O.OC[C@H]1N[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,5R,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,4R,5R,6R)-2-butyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-nonylpiperidine-3,4,5-triol?
The InChIKey is WDJVLEHEYILKFC-LMDZFYNESA-N. The full InChI is InChI=1S/C15H31NO4.C13H19NO4.C10H21NO4.C7H15NO5/c1-2-3-4-5-6-7-8-9-11-13(18)15(20)14(19)12(10-17)16-11;15-7-10-12(17)13(18)11(16)9(14-10)6-8-4-2-1-3-5-8;1-2-3-4-6-8(13)10(15)9(14)7(5-12)11-6;9-1-3-5(11)7(13)6(12)4(2-10)8-3/h11-20H,2-10H2,1H3;1-5,9-18H,6-7H2;6-15H,2-5H2,1H3;3-13H,1-2H2/t11-,12-,13+,14-,15-;9-,10-,11+,12-,13-;6-,7-,8+,9-,10-;3-,4-,5-,6+,7?/m1111/s1.
What are the key properties of (2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,5R,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,4R,5R,6R)-2-butyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-nonylpiperidine-3,4,5-triol?
(2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,5R,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,4R,5R,6R)-2-butyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-nonylpiperidine-3,4,5-triol has a molecular weight of 955.19 g/mol, XLogP of -5.83, 18 rotatable bonds, 21 hydrogen bond donors, and 21 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,3S,5R,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,4R,5R,6R)-2-butyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-nonylpiperidine-3,4,5-triol is sourced from PubChem (CID 161473437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).