(2R,3R,4S,5S,6R)-2-(3-ethyl-4-methylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

C14H28O6 — CID 102478836

IUPAC(2R,3R,4S,5S,6R)-2-(3-ethyl-4-methylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)C
InChIInChI=1S/C14H28O6/c1-4-9(8(2)3)5-6-19-14-13(18)12(17)11(16)10(7-15)20-14/h8-18H,4-7H2,1-3H3/t9?,10-,11-,12+,13-,14-/m1/s1
InChIKeyJYIHJTYRJFZLRQ-MXNNCRBYSA-N
MW292.37 g/mol
LogP-0.12
Rot. Bonds7

About (2R,3R,4S,5S,6R)-2-(3-ethyl-4-methylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-(3-ethyl-4-methylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 102478836) has the molecular formula C14H28O6 and a molecular weight of 292.37 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-(3-ethyl-4-methylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-(3-ethyl-4-methylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID102478836
Molecular FormulaC14H28O6
Molecular Weight292.37 g/mol
Exact Mass292.19
IUPAC Name(2R,3R,4S,5S,6R)-2-(3-ethyl-4-methylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)C
InChIInChI=1S/C14H28O6/c1-4-9(8(2)3)5-6-19-14-13(18)12(17)11(16)10(7-15)20-14/h8-18H,4-7H2,1-3H3/t9?,10-,11-,12+,13-,14-/m1/s1
InChIKeyJYIHJTYRJFZLRQ-MXNNCRBYSA-N
XLogP-0.12
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S,5S,6R)-2-(3-ethyl-4-methylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-methylbutoxy)oxane-3,4,5-triol
CID 10848285
(3R,4S,5S,6R)-2-(3-aminobutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54357604
(2R,3R,4S,5S,6R)-2-[(3R)-3-ethyl-4-methylpentoxy]-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 162910983
(3S,4R)-2-(hydroxymethyl)-6-[2-(1-hydroxy-2-methylpropoxy)ethoxy]oxane-3,4,5-triol
CID 70825501
(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-propoxyoxane-3,4,5-triol
CID 67412488
(3S,4S,6S)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 159586267
(3R,6R)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 58429897
(2S,3S,4S,5S,6S)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91694274
(2R,3R,4R,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67410978
(4S,5R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160607316
(2R,5R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 121419897
(2R,3S,5S)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 121297517

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-(3-ethyl-4-methylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-(3-ethyl-4-methylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 102478836) is (2R,3R,4S,5S,6R)-2-(3-ethyl-4-methylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-(3-ethyl-4-methylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-(3-ethyl-4-methylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is CCC(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)C.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-(3-ethyl-4-methylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JYIHJTYRJFZLRQ-MXNNCRBYSA-N. The full InChI is InChI=1S/C14H28O6/c1-4-9(8(2)3)5-6-19-14-13(18)12(17)11(16)10(7-15)20-14/h8-18H,4-7H2,1-3H3/t9?,10-,11-,12+,13-,14-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-(3-ethyl-4-methylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-(3-ethyl-4-methylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 292.37 g/mol, XLogP of -0.12, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-(3-ethyl-4-methylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 102478836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).