(2S,3R,4S,5S,6R)-3-[2-(diethylamino)ethoxy]-6-(hydroxymethyl)oxane-2,4,5-triol

C12H25NO6 — CID 100920244

IUPAC(2S,3R,4S,5S,6R)-3-[2-(diethylamino)ethoxy]-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESCCN(CC)CCO[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O
InChIInChI=1S/C12H25NO6/c1-3-13(4-2)5-6-18-11-10(16)9(15)8(7-14)19-12(11)17/h8-12,14-17H,3-7H2,1-2H3/t8-,9-,10+,11-,12+/m1/s1
InChIKeyQIZQUEHFODOXAX-ZIQFBCGOSA-N
MW279.33 g/mol
LogP-1.86
Rot. Bonds7

About (2S,3R,4S,5S,6R)-3-[2-(diethylamino)ethoxy]-6-(hydroxymethyl)oxane-2,4,5-triol

(2S,3R,4S,5S,6R)-3-[2-(diethylamino)ethoxy]-6-(hydroxymethyl)oxane-2,4,5-triol (PubChem CID 100920244) has the molecular formula C12H25NO6 and a molecular weight of 279.33 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-3-[2-(diethylamino)ethoxy]-6-(hydroxymethyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-3-[2-(diethylamino)ethoxy]-6-(hydroxymethyl)oxane-2,4,5-triol
PubChem CID100920244
Molecular FormulaC12H25NO6
Molecular Weight279.33 g/mol
Exact Mass279.17
IUPAC Name(2S,3R,4S,5S,6R)-3-[2-(diethylamino)ethoxy]-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESCCN(CC)CCO[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O
InChIInChI=1S/C12H25NO6/c1-3-13(4-2)5-6-18-11-10(16)9(15)8(7-14)19-12(11)17/h8-12,14-17H,3-7H2,1-2H3/t8-,9-,10+,11-,12+/m1/s1
InChIKeyQIZQUEHFODOXAX-ZIQFBCGOSA-N
XLogP-1.86
TPSA102.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 5-1.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-3-[2-(diethylamino)ethoxy]-6-(hydroxymethyl)oxane-2,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-3-[2-(diethylamino)ethoxy]-6-(hydroxymethyl)oxane-2,4,5-triol (CID 100920244) is (2S,3R,4S,5S,6R)-3-[2-(diethylamino)ethoxy]-6-(hydroxymethyl)oxane-2,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-3-[2-(diethylamino)ethoxy]-6-(hydroxymethyl)oxane-2,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-3-[2-(diethylamino)ethoxy]-6-(hydroxymethyl)oxane-2,4,5-triol is CCN(CC)CCO[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-3-[2-(diethylamino)ethoxy]-6-(hydroxymethyl)oxane-2,4,5-triol?
The InChIKey is QIZQUEHFODOXAX-ZIQFBCGOSA-N. The full InChI is InChI=1S/C12H25NO6/c1-3-13(4-2)5-6-18-11-10(16)9(15)8(7-14)19-12(11)17/h8-12,14-17H,3-7H2,1-2H3/t8-,9-,10+,11-,12+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-3-[2-(diethylamino)ethoxy]-6-(hydroxymethyl)oxane-2,4,5-triol?
(2S,3R,4S,5S,6R)-3-[2-(diethylamino)ethoxy]-6-(hydroxymethyl)oxane-2,4,5-triol has a molecular weight of 279.33 g/mol, XLogP of -1.86, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-3-[2-(diethylamino)ethoxy]-6-(hydroxymethyl)oxane-2,4,5-triol is sourced from PubChem (CID 100920244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).