(2R,3R,4R,5S)-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C15H29NO6 — CID 503979

IUPAC(2R,3R,4R,5S)-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCC1(C)OCC(CCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)O1
InChIInChI=1S/C15H29NO6/c1-15(2)21-9-10(22-15)5-3-4-6-16-7-12(18)14(20)13(19)11(16)8-17/h10-14,17-20H,3-9H2,1-2H3/t10?,11-,12+,13-,14-/m1/s1
InChIKeyVFKPSVYKJYSCHM-ZLMOABSSSA-N
MW319.40 g/mol
LogP-0.93
Rot. Bonds6

About (2R,3R,4R,5S)-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 503979) has the molecular formula C15H29NO6 and a molecular weight of 319.40 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID503979
Molecular FormulaC15H29NO6
Molecular Weight319.40 g/mol
Exact Mass319.20
IUPAC Name(2R,3R,4R,5S)-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCC1(C)OCC(CCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)O1
InChIInChI=1S/C15H29NO6/c1-15(2)21-9-10(22-15)5-3-4-6-16-7-12(18)14(20)13(19)11(16)8-17/h10-14,17-20H,3-9H2,1-2H3/t10?,11-,12+,13-,14-/m1/s1
InChIKeyVFKPSVYKJYSCHM-ZLMOABSSSA-N
XLogP-0.93
TPSA102.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 503979) is (2R,3R,4R,5S)-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is CC1(C)OCC(CCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)O1.
What is the InChIKey of (2R,3R,4R,5S)-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is VFKPSVYKJYSCHM-ZLMOABSSSA-N. The full InChI is InChI=1S/C15H29NO6/c1-15(2)21-9-10(22-15)5-3-4-6-16-7-12(18)14(20)13(19)11(16)8-17/h10-14,17-20H,3-9H2,1-2H3/t10?,11-,12+,13-,14-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 319.40 g/mol, XLogP of -0.93, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 503979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).