(2S,3R,4R,5S)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C15H21NO6 — CID 157039568

IUPAC(2S,3R,4R,5S)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H21NO6/c17-7-10-14(19)15(20)11(18)6-16(10)4-3-9-1-2-12-13(5-9)22-8-21-12/h1-2,5,10-11,14-15,17-20H,3-4,6-8H2/t10-,11-,14+,15+/m0/s1
InChIKeyRKRYZDXYJLVAQA-UOVKNHIHSA-N
MW311.33 g/mol
LogP-1.28
Rot. Bonds4

About (2S,3R,4R,5S)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2S,3R,4R,5S)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 157039568) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is (2S,3R,4R,5S)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID157039568
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name(2S,3R,4R,5S)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H21NO6/c17-7-10-14(19)15(20)11(18)6-16(10)4-3-9-1-2-12-13(5-9)22-8-21-12/h1-2,5,10-11,14-15,17-20H,3-4,6-8H2/t10-,11-,14+,15+/m0/s1
InChIKeyRKRYZDXYJLVAQA-UOVKNHIHSA-N
XLogP-1.28
TPSA102.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 5-1.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-ol
CID 82480573
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
(3R,4R,5S,6R)-2-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25183244
2-[4-(1,3-benzodioxol-5-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 149471263
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CID 12816916
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[4-(2-methoxyethyl)phenyl]pentyl]piperidine-3,4,5-triol
CID 166625089
3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-3-azabicyclo[3.2.1]octane
CID 68972233
(3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94032947
(2R,3R,4R,5S)-1-[6-[2,4-bis[(dimethylamino)methyl]anilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 162439318
2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine
CID 67231826
4-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-one
CID 82159571
(2R,3R,4R,5S)-1-[2-(6-fluoro-1,3-benzodioxol-5-yl)ethyl]-2-methylpiperidine-3,4,5-triol
CID 155286572

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 157039568) is (2S,3R,4R,5S)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S,3R,4R,5S)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is RKRYZDXYJLVAQA-UOVKNHIHSA-N. The full InChI is InChI=1S/C15H21NO6/c17-7-10-14(19)15(20)11(18)6-16(10)4-3-9-1-2-12-13(5-9)22-8-21-12/h1-2,5,10-11,14-15,17-20H,3-4,6-8H2/t10-,11-,14+,15+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2S,3R,4R,5S)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 311.33 g/mol, XLogP of -1.28, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 157039568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).