(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]oxane-2,3,4,5-tetrol

C18H27NO7 — CID 69411790

IUPAC(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]oxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@@H](O)[C@@](O)(Cc2ccc(N3CCC(O)CC3)cc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H27NO7/c20-10-14-15(22)16(23)18(25,17(24)26-14)9-11-1-3-12(4-2-11)19-7-5-13(21)6-8-19/h1-4,13-17,20-25H,5-10H2/t14-,15-,16+,17-,18-/m1/s1
InChIKeyJKLOMCWQBNZNOM-UYTYNIKBSA-N
MW369.41 g/mol
LogP-1.65
Rot. Bonds4

About (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]oxane-2,3,4,5-tetrol

(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]oxane-2,3,4,5-tetrol (PubChem CID 69411790) has the molecular formula C18H27NO7 and a molecular weight of 369.41 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]oxane-2,3,4,5-tetrol
PubChem CID69411790
Molecular FormulaC18H27NO7
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Name(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]oxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@@H](O)[C@@](O)(Cc2ccc(N3CCC(O)CC3)cc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H27NO7/c20-10-14-15(22)16(23)18(25,17(24)26-14)9-11-1-3-12(4-2-11)19-7-5-13(21)6-8-19/h1-4,13-17,20-25H,5-10H2/t14-,15-,16+,17-,18-/m1/s1
InChIKeyJKLOMCWQBNZNOM-UYTYNIKBSA-N
XLogP-1.65
TPSA133.85 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.41
LogP ≤ 5-1.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]oxane-2,3,4,5-tetrol?
The IUPAC name of (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]oxane-2,3,4,5-tetrol (CID 69411790) is (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]oxane-2,3,4,5-tetrol?
The canonical SMILES for (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]oxane-2,3,4,5-tetrol is OC[C@H]1O[C@@H](O)[C@@](O)(Cc2ccc(N3CCC(O)CC3)cc2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]oxane-2,3,4,5-tetrol?
The InChIKey is JKLOMCWQBNZNOM-UYTYNIKBSA-N. The full InChI is InChI=1S/C18H27NO7/c20-10-14-15(22)16(23)18(25,17(24)26-14)9-11-1-3-12(4-2-11)19-7-5-13(21)6-8-19/h1-4,13-17,20-25H,5-10H2/t14-,15-,16+,17-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]oxane-2,3,4,5-tetrol?
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]oxane-2,3,4,5-tetrol has a molecular weight of 369.41 g/mol, XLogP of -1.65, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 69411790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).